2-bromoethyl acetate;tert-butyl (2S)-2-[[2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-6-fluoro-1-propylindol-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[6-fluoro-2-[4-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]phenyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate

C95H115BrF4N8O12 — CID 158001933

IUPAC2-bromoethyl acetate;tert-butyl (2S)-2-[[2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-6-fluoro-1-propylindol-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[6-fluoro-2-[4-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]phenyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(=O)OCCBr.CC(C)(C)OC(=O)N1CCC[C@H]1Cc1c(-c2ccc(-c3[nH]c4cc(F)ccc4c3C[C@@H]3CCCN3C(=O)OC(C)(C)C)cc2)[nH]c2cc(F)ccc12.CCCn1c(-c2ccc(-c3c(C[C@@H]4CCCN4C(=O)OC(C)(C)C)c4ccc(F)cc4n3CCOC(C)=O)cc2)c(C[C@@H]2CCCN2C(=O)OC(C)(C)C)c2ccc(F)cc21
InChIInChI=1S/C49H60F2N4O6.C42H48F2N4O4.C4H7BrO2/c1-9-22-54-42-27-34(50)18-20-38(42)40(29-36-12-10-23-52(36)46(57)60-48(3,4)5)44(54)32-14-16-33(17-15-32)45-41(30-37-13-11-24-53(37)47(58)61-49(6,7)8)39-21-19-35(51)28-43(39)55(45)25-26-59-31(2)56;1-41(2,3)51-39(49)47-19-7-9-29(47)23-33-31-17-15-27(43)21-35(31)45-37(33)25-11-13-26(14-12-25)38-34(32-18-16-28(44)22-36(32)46-38)24-30-10-8-20-48(30)40(50)52-42(4,5)6;1-4(6)7-3-2-5/h14-21,27-28,36-37H,9-13,22-26,29-30H2,1-8H3;11-18,21-22,29-30,45-46H,7-10,19-20,23-24H2,1-6H3;2-3H2,1H3/t36-,37-;29-,30-;/m00./s1
InChIKeyFDVKYSVUAIUWDO-PQWDSGLYSA-N
MW1716.90 g/mol
LogP22.16
Rot. Bonds19

About 2-bromoethyl acetate;tert-butyl (2S)-2-[[2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-6-fluoro-1-propylindol-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[6-fluoro-2-[4-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]phenyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate

2-bromoethyl acetate;tert-butyl (2S)-2-[[2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-6-fluoro-1-propylindol-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[6-fluoro-2-[4-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]phenyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 158001933) has the molecular formula C95H115BrF4N8O12 and a molecular weight of 1716.90 g/mol. Its IUPAC name is 2-bromoethyl acetate;tert-butyl (2S)-2-[[2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-6-fluoro-1-propylindol-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[6-fluoro-2-[4-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]phenyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2-bromoethyl acetate;tert-butyl (2S)-2-[[2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-6-fluoro-1-propylindol-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[6-fluoro-2-[4-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]phenyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID158001933
Molecular FormulaC95H115BrF4N8O12
Molecular Weight1716.90 g/mol
Exact Mass1714.78
IUPAC Name2-bromoethyl acetate;tert-butyl (2S)-2-[[2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-6-fluoro-1-propylindol-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[6-fluoro-2-[4-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]phenyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(=O)OCCBr.CC(C)(C)OC(=O)N1CCC[C@H]1Cc1c(-c2ccc(-c3[nH]c4cc(F)ccc4c3C[C@@H]3CCCN3C(=O)OC(C)(C)C)cc2)[nH]c2cc(F)ccc12.CCCn1c(-c2ccc(-c3c(C[C@@H]4CCCN4C(=O)OC(C)(C)C)c4ccc(F)cc4n3CCOC(C)=O)cc2)c(C[C@@H]2CCCN2C(=O)OC(C)(C)C)c2ccc(F)cc21
InChIInChI=1S/C49H60F2N4O6.C42H48F2N4O4.C4H7BrO2/c1-9-22-54-42-27-34(50)18-20-38(42)40(29-36-12-10-23-52(36)46(57)60-48(3,4)5)44(54)32-14-16-33(17-15-32)45-41(30-37-13-11-24-53(37)47(58)61-49(6,7)8)39-21-19-35(51)28-43(39)55(45)25-26-59-31(2)56;1-41(2,3)51-39(49)47-19-7-9-29(47)23-33-31-17-15-27(43)21-35(31)45-37(33)25-11-13-26(14-12-25)38-34(32-18-16-28(44)22-36(32)46-38)24-30-10-8-20-48(30)40(50)52-42(4,5)6;1-4(6)7-3-2-5/h14-21,27-28,36-37H,9-13,22-26,29-30H2,1-8H3;11-18,21-22,29-30,45-46H,7-10,19-20,23-24H2,1-6H3;2-3H2,1H3/t36-,37-;29-,30-;/m00./s1
InChIKeyFDVKYSVUAIUWDO-PQWDSGLYSA-N
XLogP22.16
TPSA212.20 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001716.90
LogP ≤ 522.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-bromoethyl acetate;tert-butyl (2S)-2-[[2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-6-fluoro-1-propylindol-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[6-fluoro-2-[4-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]phenyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

2-[2-[4-[1-(2-acetyloxyethyl)-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-2-yl]phenyl]-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-1-yl]ethyl acetate
CID 57636604
tert-butyl (2S)-2-[[1-(2-acetyloxyethyl)-2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-6-fluoroindol-3-yl]methyl]pyrrolidine-1-carboxylate
CID 57636613
2-[2-[4-[1-(2-acetyloxyethyl)-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-2-yl]phenyl]-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-1-yl]ethyl acetate
CID 57636617
tert-butyl (2S)-2-[[6-fluoro-2-[4-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]phenyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate
CID 57636625
2-[2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-[[(2S)-pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-6-fluoro-3-[[(2S)-pyrrolidin-2-yl]methyl]indol-1-yl]ethyl acetate
CID 57636628
2-[2-[4-[1-(2-acetyloxyethyl)-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-2-yl]phenyl]-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-1-yl]ethyl acetate
CID 57636633
2-[6-fluoro-2-[4-[6-fluoro-1-propyl-3-[[(2S)-pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-3-[[(2S)-pyrrolidin-2-yl]methyl]indol-1-yl]ethyl acetate
CID 58540617
tert-butyl (2S)-2-[[2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-6-fluoro-1-propylindol-3-yl]methyl]pyrrolidine-1-carboxylate
CID 58540623
2-[2-[4-[1-(2-Acetyloxyethyl)-6-fluoro-3-(pyrrolidin-2-ylmethyl)indol-2-yl]phenyl]-6-fluoro-3-(pyrrolidin-2-ylmethyl)indol-1-yl]ethyl acetate
CID 67412844
2-[2-[4-[1-(2-acetyloxyethyl)-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-2-yl]phenyl]-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-1-yl]ethyl acetate
CID 88906728
2-[2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-6-fluoro-3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethyl acetate
CID 89930214
2-[2-[4-[1-(2-acetyloxyethyl)-3-[[(2S)-1-[3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-2-yl]phenyl]-3-[[(2S)-1-[3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-1-yl]ethyl acetate
CID 124114712

Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl acetate;tert-butyl (2S)-2-[[2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-6-fluoro-1-propylindol-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[6-fluoro-2-[4-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]phenyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of 2-bromoethyl acetate;tert-butyl (2S)-2-[[2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-6-fluoro-1-propylindol-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[6-fluoro-2-[4-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]phenyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate (CID 158001933) is 2-bromoethyl acetate;tert-butyl (2S)-2-[[2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-6-fluoro-1-propylindol-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[6-fluoro-2-[4-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]phenyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for 2-bromoethyl acetate;tert-butyl (2S)-2-[[2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-6-fluoro-1-propylindol-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[6-fluoro-2-[4-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]phenyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for 2-bromoethyl acetate;tert-butyl (2S)-2-[[2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-6-fluoro-1-propylindol-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[6-fluoro-2-[4-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]phenyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate is CC(=O)OCCBr.CC(C)(C)OC(=O)N1CCC[C@H]1Cc1c(-c2ccc(-c3[nH]c4cc(F)ccc4c3C[C@@H]3CCCN3C(=O)OC(C)(C)C)cc2)[nH]c2cc(F)ccc12.CCCn1c(-c2ccc(-c3c(C[C@@H]4CCCN4C(=O)OC(C)(C)C)c4ccc(F)cc4n3CCOC(C)=O)cc2)c(C[C@@H]2CCCN2C(=O)OC(C)(C)C)c2ccc(F)cc21.
What is the InChIKey of 2-bromoethyl acetate;tert-butyl (2S)-2-[[2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-6-fluoro-1-propylindol-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[6-fluoro-2-[4-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]phenyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is FDVKYSVUAIUWDO-PQWDSGLYSA-N. The full InChI is InChI=1S/C49H60F2N4O6.C42H48F2N4O4.C4H7BrO2/c1-9-22-54-42-27-34(50)18-20-38(42)40(29-36-12-10-23-52(36)46(57)60-48(3,4)5)44(54)32-14-16-33(17-15-32)45-41(30-37-13-11-24-53(37)47(58)61-49(6,7)8)39-21-19-35(51)28-43(39)55(45)25-26-59-31(2)56;1-41(2,3)51-39(49)47-19-7-9-29(47)23-33-31-17-15-27(43)21-35(31)45-37(33)25-11-13-26(14-12-25)38-34(32-18-16-28(44)22-36(32)46-38)24-30-10-8-20-48(30)40(50)52-42(4,5)6;1-4(6)7-3-2-5/h14-21,27-28,36-37H,9-13,22-26,29-30H2,1-8H3;11-18,21-22,29-30,45-46H,7-10,19-20,23-24H2,1-6H3;2-3H2,1H3/t36-,37-;29-,30-;/m00./s1.
What are the key properties of 2-bromoethyl acetate;tert-butyl (2S)-2-[[2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-6-fluoro-1-propylindol-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[6-fluoro-2-[4-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]phenyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate?
2-bromoethyl acetate;tert-butyl (2S)-2-[[2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-6-fluoro-1-propylindol-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[6-fluoro-2-[4-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]phenyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 1716.90 g/mol, XLogP of 22.16, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl acetate;tert-butyl (2S)-2-[[2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-6-fluoro-1-propylindol-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[6-fluoro-2-[4-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]phenyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 158001933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).