3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid;tert-butyl 2-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]acetate;2-methylpropan-2-ol

C59H64Cl2F4N6O11 — CID 158433213

IUPAC3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid;tert-butyl 2-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]acetate;2-methylpropan-2-ol
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(C(=O)O)ccc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(CC(=O)OC(C)(C)C)ccc12.CC(C)(C)O
InChIInChI=1S/C30H32ClF2N3O5.C25H22ClF2N3O5.C4H10O/c1-17(37)22-15-35(24-10-18(8-9-21(22)24)11-27(39)41-30(2,3)4)16-26(38)36-14-20(32)12-25(36)29(40)34-13-19-6-5-7-23(31)28(19)33;1-13(32)18-11-30(20-7-14(25(35)36)5-6-17(18)20)12-22(33)31-10-16(27)8-21(31)24(34)29-9-15-3-2-4-19(26)23(15)28;1-4(2,3)5/h5-10,15,20,25H,11-14,16H2,1-4H3,(H,34,40);2-7,11,16,21H,8-10,12H2,1H3,(H,29,34)(H,35,36);5H,1-3H3/t20-,25+;16-,21+;/m11./s1
InChIKeyHBXICKCPHPJNJM-IBEUKMIBSA-N
MW1180.09 g/mol
LogP9.14
Rot. Bonds15

About 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid;tert-butyl 2-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]acetate;2-methylpropan-2-ol

3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid;tert-butyl 2-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]acetate;2-methylpropan-2-ol (PubChem CID 158433213) has the molecular formula C59H64Cl2F4N6O11 and a molecular weight of 1180.09 g/mol. Its IUPAC name is 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid;tert-butyl 2-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]acetate;2-methylpropan-2-ol.

Molecular Properties

Compound Name3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid;tert-butyl 2-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]acetate;2-methylpropan-2-ol
PubChem CID158433213
Molecular FormulaC59H64Cl2F4N6O11
Molecular Weight1180.09 g/mol
Exact Mass1178.39
IUPAC Name3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid;tert-butyl 2-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]acetate;2-methylpropan-2-ol
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(C(=O)O)ccc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(CC(=O)OC(C)(C)C)ccc12.CC(C)(C)O
InChIInChI=1S/C30H32ClF2N3O5.C25H22ClF2N3O5.C4H10O/c1-17(37)22-15-35(24-10-18(8-9-21(22)24)11-27(39)41-30(2,3)4)16-26(38)36-14-20(32)12-25(36)29(40)34-13-19-6-5-7-23(31)28(19)33;1-13(32)18-11-30(20-7-14(25(35)36)5-6-17(18)20)12-22(33)31-10-16(27)8-21(31)24(34)29-9-15-3-2-4-19(26)23(15)28;1-4(2,3)5/h5-10,15,20,25H,11-14,16H2,1-4H3,(H,34,40);2-7,11,16,21H,8-10,12H2,1H3,(H,29,34)(H,35,36);5H,1-3H3/t20-,25+;16-,21+;/m11./s1
InChIKeyHBXICKCPHPJNJM-IBEUKMIBSA-N
XLogP9.14
TPSA226.65 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001180.09
LogP ≤ 59.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid;tert-butyl 2-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]acetate;2-methylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid;tert-butyl 2-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]acetate;2-methylpropan-2-ol?
The IUPAC name of 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid;tert-butyl 2-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]acetate;2-methylpropan-2-ol (CID 158433213) is 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid;tert-butyl 2-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]acetate;2-methylpropan-2-ol.
What is the SMILES notation for 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid;tert-butyl 2-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]acetate;2-methylpropan-2-ol?
The canonical SMILES for 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid;tert-butyl 2-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]acetate;2-methylpropan-2-ol is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(C(=O)O)ccc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(CC(=O)OC(C)(C)C)ccc12.CC(C)(C)O.
What is the InChIKey of 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid;tert-butyl 2-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]acetate;2-methylpropan-2-ol?
The InChIKey is HBXICKCPHPJNJM-IBEUKMIBSA-N. The full InChI is InChI=1S/C30H32ClF2N3O5.C25H22ClF2N3O5.C4H10O/c1-17(37)22-15-35(24-10-18(8-9-21(22)24)11-27(39)41-30(2,3)4)16-26(38)36-14-20(32)12-25(36)29(40)34-13-19-6-5-7-23(31)28(19)33;1-13(32)18-11-30(20-7-14(25(35)36)5-6-17(18)20)12-22(33)31-10-16(27)8-21(31)24(34)29-9-15-3-2-4-19(26)23(15)28;1-4(2,3)5/h5-10,15,20,25H,11-14,16H2,1-4H3,(H,34,40);2-7,11,16,21H,8-10,12H2,1H3,(H,29,34)(H,35,36);5H,1-3H3/t20-,25+;16-,21+;/m11./s1.
What are the key properties of 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid;tert-butyl 2-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]acetate;2-methylpropan-2-ol?
3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid;tert-butyl 2-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]acetate;2-methylpropan-2-ol has a molecular weight of 1180.09 g/mol, XLogP of 9.14, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid;tert-butyl 2-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]acetate;2-methylpropan-2-ol is sourced from PubChem (CID 158433213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).