1-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-(4-methoxy-1H-indole-2-carbonyl)-3H-isoindole-1-carboxamide

C26H25N5O4 — CID 162479503

About 1-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-(4-methoxy-1H-indole-2-carbonyl)-3H-isoindole-1-carboxamide

1-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-(4-methoxy-1H-indole-2-carbonyl)-3H-isoindole-1-carboxamide (PubChem CID 162479503) has the molecular formula C26H25N5O4 and a molecular weight of 471.52 g/mol. Its IUPAC name is 1-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-(4-methoxy-1H-indole-2-carbonyl)-3H-isoindole-1-carboxamide.

Molecular Properties

• Compound Name: 1-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-(4-methoxy-1H-indole-2-carbonyl)-3H-isoindole-1-carboxamide
• PubChem CID: 162479503
• Molecular Formula: C26H25N5O4
• Molecular Weight: 471.52 g/mol
• Exact Mass: 471.19
• IUPAC Name: 1-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-(4-methoxy-1H-indole-2-carbonyl)-3H-isoindole-1-carboxamide
• SMILES: COc1cccc2[nH]c(C(=O)N3Cc4ccccc4C3(C(N)=O)[C@@H](C#N)C[C@H]3CCNC3=O)cc12
• InChI: InChI=1S/C26H25N5O4/c1-35-22-8-4-7-20-18(22)12-21(30-20)24(33)31-14-16-5-2-3-6-19(16)26(31,25(28)34)17(13-27)11-15-9-10-29-23(15)32/h2-8,12,15,17,30H,9-11,14H2,1H3,(H2,28,34)(H,29,32)/t15-,17-,26?/m1/s1
• InChIKey: UZDDZDHWRHQHKT-NMOHOZSASA-N
• XLogP: 2.18
• TPSA: 141.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.52
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-(4-methoxy-1H-indole-2-carbonyl)-3H-isoindole-1-carboxamide?

The IUPAC name of 1-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-(4-methoxy-1H-indole-2-carbonyl)-3H-isoindole-1-carboxamide (CID 162479503) is 1-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-(4-methoxy-1H-indole-2-carbonyl)-3H-isoindole-1-carboxamide.

What is the SMILES notation for 1-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-(4-methoxy-1H-indole-2-carbonyl)-3H-isoindole-1-carboxamide?

The canonical SMILES for 1-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-(4-methoxy-1H-indole-2-carbonyl)-3H-isoindole-1-carboxamide is COc1cccc2[nH]c(C(=O)N3Cc4ccccc4C3(C(N)=O)[C@@H](C#N)C[C@H]3CCNC3=O)cc12.

What is the InChIKey of 1-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-(4-methoxy-1H-indole-2-carbonyl)-3H-isoindole-1-carboxamide?

The InChIKey is UZDDZDHWRHQHKT-NMOHOZSASA-N. The full InChI is InChI=1S/C26H25N5O4/c1-35-22-8-4-7-20-18(22)12-21(30-20)24(33)31-14-16-5-2-3-6-19(16)26(31,25(28)34)17(13-27)11-15-9-10-29-23(15)32/h2-8,12,15,17,30H,9-11,14H2,1H3,(H2,28,34)(H,29,32)/t15-,17-,26?/m1/s1.

What are the key properties of 1-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-(4-methoxy-1H-indole-2-carbonyl)-3H-isoindole-1-carboxamide?

1-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-(4-methoxy-1H-indole-2-carbonyl)-3H-isoindole-1-carboxamide has a molecular weight of 471.52 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-(4-methoxy-1H-indole-2-carbonyl)-3H-isoindole-1-carboxamide is sourced from PubChem (CID 162479503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).