(1S,3aR,7aS)-2-(4-chloro-6-phenyl-1H-indole-2-carbonyl)-N-[4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide

C32H35ClN4O5 — CID 166936946

About (1S,3aR,7aS)-2-(4-chloro-6-phenyl-1H-indole-2-carbonyl)-N-[4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide

(1S,3aR,7aS)-2-(4-chloro-6-phenyl-1H-indole-2-carbonyl)-N-[4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide (PubChem CID 166936946) has the molecular formula C32H35ClN4O5 and a molecular weight of 591.11 g/mol. Its IUPAC name is (1S,3aR,7aS)-2-(4-chloro-6-phenyl-1H-indole-2-carbonyl)-N-[4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide.

Molecular Properties

• Compound Name: (1S,3aR,7aS)-2-(4-chloro-6-phenyl-1H-indole-2-carbonyl)-N-[4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide
• PubChem CID: 166936946
• Molecular Formula: C32H35ClN4O5
• Molecular Weight: 591.11 g/mol
• Exact Mass: 590.23
• IUPAC Name: (1S,3aR,7aS)-2-(4-chloro-6-phenyl-1H-indole-2-carbonyl)-N-[4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide
• SMILES: O=C(CO)C(C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCCC[C@H]2CN1C(=O)c1cc2c(Cl)cc(-c3ccccc3)cc2[nH]1
• InChI: InChI=1S/C32H35ClN4O5/c33-24-12-21(18-6-2-1-3-7-18)14-25-23(24)15-27(35-25)32(42)37-16-20-8-4-5-9-22(20)29(37)31(41)36-26(28(39)17-38)13-19-10-11-34-30(19)40/h1-3,6-7,12,14-15,19-20,22,26,29,35,38H,4-5,8-11,13,16-17H2,(H,34,40)(H,36,41)/t19-,20-,22-,26?,29-/m0/s1
• InChIKey: VVIBIMXNCSSFEX-QZAUUBLZSA-N
• XLogP: 3.69
• TPSA: 131.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.11
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S,3aR,7aS)-2-(4-chloro-6-phenyl-1H-indole-2-carbonyl)-N-[4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide?

The IUPAC name of (1S,3aR,7aS)-2-(4-chloro-6-phenyl-1H-indole-2-carbonyl)-N-[4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide (CID 166936946) is (1S,3aR,7aS)-2-(4-chloro-6-phenyl-1H-indole-2-carbonyl)-N-[4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide.

What is the SMILES notation for (1S,3aR,7aS)-2-(4-chloro-6-phenyl-1H-indole-2-carbonyl)-N-[4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide?

The canonical SMILES for (1S,3aR,7aS)-2-(4-chloro-6-phenyl-1H-indole-2-carbonyl)-N-[4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide is O=C(CO)C(C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCCC[C@H]2CN1C(=O)c1cc2c(Cl)cc(-c3ccccc3)cc2[nH]1.

What is the InChIKey of (1S,3aR,7aS)-2-(4-chloro-6-phenyl-1H-indole-2-carbonyl)-N-[4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide?

The InChIKey is VVIBIMXNCSSFEX-QZAUUBLZSA-N. The full InChI is InChI=1S/C32H35ClN4O5/c33-24-12-21(18-6-2-1-3-7-18)14-25-23(24)15-27(35-25)32(42)37-16-20-8-4-5-9-22(20)29(37)31(41)36-26(28(39)17-38)13-19-10-11-34-30(19)40/h1-3,6-7,12,14-15,19-20,22,26,29,35,38H,4-5,8-11,13,16-17H2,(H,34,40)(H,36,41)/t19-,20-,22-,26?,29-/m0/s1.

What are the key properties of (1S,3aR,7aS)-2-(4-chloro-6-phenyl-1H-indole-2-carbonyl)-N-[4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide?

(1S,3aR,7aS)-2-(4-chloro-6-phenyl-1H-indole-2-carbonyl)-N-[4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide has a molecular weight of 591.11 g/mol, XLogP of 3.69, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3aR,7aS)-2-(4-chloro-6-phenyl-1H-indole-2-carbonyl)-N-[4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide is sourced from PubChem (CID 166936946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).