(7S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-7-carboxamide

C25H29N5O4 — CID 166745023

About (7S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-7-carboxamide

(7S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-7-carboxamide (PubChem CID 166745023) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is (7S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-7-carboxamide.

Molecular Properties

• Compound Name: (7S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-7-carboxamide
• PubChem CID: 166745023
• Molecular Formula: C25H29N5O4
• Molecular Weight: 463.54 g/mol
• Exact Mass: 463.22
• IUPAC Name: (7S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-7-carboxamide
• SMILES: COc1cccc2[nH]c(C(=O)N3CCC4(CC4)C[C@H]3C(=O)NC(C#N)C[C@@H]3CCNC3=O)cc12
• InChI: InChI=1S/C25H29N5O4/c1-34-21-4-2-3-18-17(21)12-19(29-18)24(33)30-10-8-25(6-7-25)13-20(30)23(32)28-16(14-26)11-15-5-9-27-22(15)31/h2-4,12,15-16,20,29H,5-11,13H2,1H3,(H,27,31)(H,28,32)/t15-,16?,20-/m0/s1
• InChIKey: IFHDUEQIGMHWHX-HWYGMYFGSA-N
• XLogP: 2.10
• TPSA: 127.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.54
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (7S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-7-carboxamide?

The IUPAC name of (7S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-7-carboxamide (CID 166745023) is (7S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-7-carboxamide.

What is the SMILES notation for (7S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-7-carboxamide?

The canonical SMILES for (7S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-7-carboxamide is COc1cccc2[nH]c(C(=O)N3CCC4(CC4)C[C@H]3C(=O)NC(C#N)C[C@@H]3CCNC3=O)cc12.

What is the InChIKey of (7S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-7-carboxamide?

The InChIKey is IFHDUEQIGMHWHX-HWYGMYFGSA-N. The full InChI is InChI=1S/C25H29N5O4/c1-34-21-4-2-3-18-17(21)12-19(29-18)24(33)30-10-8-25(6-7-25)13-20(30)23(32)28-16(14-26)11-15-5-9-27-22(15)31/h2-4,12,15-16,20,29H,5-11,13H2,1H3,(H,27,31)(H,28,32)/t15-,16?,20-/m0/s1.

What are the key properties of (7S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-7-carboxamide?

(7S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-7-carboxamide has a molecular weight of 463.54 g/mol, XLogP of 2.10, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-7-carboxamide is sourced from PubChem (CID 166745023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).