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

C43H51FN4O4 — CID 163460843

IUPACtert-butyl (2S)-2-[[2-[4-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]phenyl]-6-methyl-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate
SMILESCc1ccc2c(C[C@@H]3CCCN3C(=O)OC(C)(C)C)c(-c3ccc(-c4[nH]c5cc(F)ccc5c4C[C@@H]4CCCN4C(=O)OC(C)(C)C)cc3)[nH]c2c1
InChIInChI=1S/C43H51FN4O4/c1-26-12-18-32-34(24-30-10-8-20-47(30)40(49)51-42(2,3)4)38(45-36(32)22-26)27-13-15-28(16-14-27)39-35(33-19-17-29(44)23-37(33)46-39)25-31-11-9-21-48(31)41(50)52-43(5,6)7/h12-19,22-23,30-31,45-46H,8-11,20-21,24-25H2,1-7H3/t30-,31-/m0/s1
InChIKeyBOKJYBMKOYTYEO-CONSDPRKSA-N
MW706.90 g/mol
LogP10.31
Rot. Bonds6

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

tert-butyl (2S)-2-[[2-[4-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]phenyl]-6-methyl-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 163460843) has the molecular formula C43H51FN4O4 and a molecular weight of 706.90 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-[4-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]phenyl]-6-methyl-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-[4-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]phenyl]-6-methyl-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID163460843
Molecular FormulaC43H51FN4O4
Molecular Weight706.90 g/mol
Exact Mass706.39
IUPAC Nametert-butyl (2S)-2-[[2-[4-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]phenyl]-6-methyl-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate
SMILESCc1ccc2c(C[C@@H]3CCCN3C(=O)OC(C)(C)C)c(-c3ccc(-c4[nH]c5cc(F)ccc5c4C[C@@H]4CCCN4C(=O)OC(C)(C)C)cc3)[nH]c2c1
InChIInChI=1S/C43H51FN4O4/c1-26-12-18-32-34(24-30-10-8-20-47(30)40(49)51-42(2,3)4)38(45-36(32)22-26)27-13-15-28(16-14-27)39-35(33-19-17-29(44)23-37(33)46-39)25-31-11-9-21-48(31)41(50)52-43(5,6)7/h12-19,22-23,30-31,45-46H,8-11,20-21,24-25H2,1-7H3/t30-,31-/m0/s1
InChIKeyBOKJYBMKOYTYEO-CONSDPRKSA-N
XLogP10.31
TPSA90.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.90
LogP ≤ 510.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

US11053243, Example 137
CID 68069478
US11053243, Example 138
CID 68069129
US11053243, Example 40
CID 162678200
tert-butyl 3-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)prop-2-enyl]indole-1-carboxylate
CID 101878835
tert-butyl 4-[[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino]methyl]piperidine-1-carboxylate
CID 172442198
tert-butyl 3-[[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 172452037
tert-butyl N-[(2R)-1-phenyl-3-(2-phenyl-1H-indol-3-yl)propan-2-yl]carbamate
CID 138984731
tert-butyl N-(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)carbamate
CID 15606318
tert-butyl N-[(1S)-2-[(2S)-2-[[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-3-fluoro-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 49779552
tert-butyl N-[(2S)-1-[[(3S,9S,14S,20S)-26,35-difluoro-14-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-8,15-dioxo-7,16,29,32-tetrazaoctacyclo[20.16.2.03,7.016,20.023,28.029,40.032,39.033,38]tetraconta-1(39),22(40),23(28),24,26,33(38),34,36-octaen-9-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 57636603
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 N-[(3S,9S,11E,14S,20S)-26,35-difluoro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-8,15-dioxo-7,16,29,32-tetrazaoctacyclo[20.16.2.03,7.016,20.023,28.029,40.032,39.033,38]tetraconta-1(39),11,22(40),23(28),24,26,33(38),34,36-nonaen-9-yl]carbamate
CID 57636605

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-[4-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]phenyl]-6-methyl-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[2-[4-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]phenyl]-6-methyl-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate (CID 163460843) is tert-butyl (2S)-2-[[2-[4-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]phenyl]-6-methyl-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[2-[4-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]phenyl]-6-methyl-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[2-[4-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]phenyl]-6-methyl-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate is Cc1ccc2c(C[C@@H]3CCCN3C(=O)OC(C)(C)C)c(-c3ccc(-c4[nH]c5cc(F)ccc5c4C[C@@H]4CCCN4C(=O)OC(C)(C)C)cc3)[nH]c2c1.
What is the InChIKey of tert-butyl (2S)-2-[[2-[4-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]phenyl]-6-methyl-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is BOKJYBMKOYTYEO-CONSDPRKSA-N. The full InChI is InChI=1S/C43H51FN4O4/c1-26-12-18-32-34(24-30-10-8-20-47(30)40(49)51-42(2,3)4)38(45-36(32)22-26)27-13-15-28(16-14-27)39-35(33-19-17-29(44)23-37(33)46-39)25-31-11-9-21-48(31)41(50)52-43(5,6)7/h12-19,22-23,30-31,45-46H,8-11,20-21,24-25H2,1-7H3/t30-,31-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[2-[4-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]phenyl]-6-methyl-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[2-[4-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]phenyl]-6-methyl-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 706.90 g/mol, XLogP of 10.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-[4-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]phenyl]-6-methyl-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 163460843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).