2-(7-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide

C27H32ClN5O4 — CID 175871132

About 2-(7-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide

2-(7-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide (PubChem CID 175871132) has the molecular formula C27H32ClN5O4 and a molecular weight of 526.04 g/mol. Its IUPAC name is 2-(7-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide.

Molecular Properties

• Compound Name: 2-(7-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide
• PubChem CID: 175871132
• Molecular Formula: C27H32ClN5O4
• Molecular Weight: 526.04 g/mol
• Exact Mass: 525.21
• IUPAC Name: 2-(7-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide
• SMILES: COc1ccc(Cl)c2[nH]c(C(=O)N3CC4(CCCCC4)CC3C(=O)NC(C#N)C[C@@H]3CCNC3=O)cc12
• InChI: InChI=1S/C27H32ClN5O4/c1-37-22-6-5-19(28)23-18(22)12-20(32-23)26(36)33-15-27(8-3-2-4-9-27)13-21(33)25(35)31-17(14-29)11-16-7-10-30-24(16)34/h5-6,12,16-17,21,32H,2-4,7-11,13,15H2,1H3,(H,30,34)(H,31,35)/t16-,17?,21?/m0/s1
• InChIKey: HXRJWOXIBXDFKO-BQJIDLTASA-N
• XLogP: 3.53
• TPSA: 127.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.04
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide?

The IUPAC name of 2-(7-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide (CID 175871132) is 2-(7-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide.

What is the SMILES notation for 2-(7-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide?

The canonical SMILES for 2-(7-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide is COc1ccc(Cl)c2[nH]c(C(=O)N3CC4(CCCCC4)CC3C(=O)NC(C#N)C[C@@H]3CCNC3=O)cc12.

What is the InChIKey of 2-(7-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide?

The InChIKey is HXRJWOXIBXDFKO-BQJIDLTASA-N. The full InChI is InChI=1S/C27H32ClN5O4/c1-37-22-6-5-19(28)23-18(22)12-20(32-23)26(36)33-15-27(8-3-2-4-9-27)13-21(33)25(35)31-17(14-29)11-16-7-10-30-24(16)34/h5-6,12,16-17,21,32H,2-4,7-11,13,15H2,1H3,(H,30,34)(H,31,35)/t16-,17?,21?/m0/s1.

What are the key properties of 2-(7-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide?

2-(7-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide has a molecular weight of 526.04 g/mol, XLogP of 3.53, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(7-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 175871132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).