2-[[[2-(7-chloro-1H-indole-2-carbonyl)-2-azaspiro[4.5]decan-3-yl]-hydroxymethyl]amino]-3-(2-oxopiperidin-3-yl)propanenitrile

C27H34ClN5O3 — CID 166749638

About 2-[[[2-(7-chloro-1H-indole-2-carbonyl)-2-azaspiro[4.5]decan-3-yl]-hydroxymethyl]amino]-3-(2-oxopiperidin-3-yl)propanenitrile

2-[[[2-(7-chloro-1H-indole-2-carbonyl)-2-azaspiro[4.5]decan-3-yl]-hydroxymethyl]amino]-3-(2-oxopiperidin-3-yl)propanenitrile (PubChem CID 166749638) has the molecular formula C27H34ClN5O3 and a molecular weight of 512.05 g/mol. Its IUPAC name is 2-[[[2-(7-chloro-1H-indole-2-carbonyl)-2-azaspiro[4.5]decan-3-yl]-hydroxymethyl]amino]-3-(2-oxopiperidin-3-yl)propanenitrile.

Molecular Properties

• Compound Name: 2-[[[2-(7-chloro-1H-indole-2-carbonyl)-2-azaspiro[4.5]decan-3-yl]-hydroxymethyl]amino]-3-(2-oxopiperidin-3-yl)propanenitrile
• PubChem CID: 166749638
• Molecular Formula: C27H34ClN5O3
• Molecular Weight: 512.05 g/mol
• Exact Mass: 511.24
• IUPAC Name: 2-[[[2-(7-chloro-1H-indole-2-carbonyl)-2-azaspiro[4.5]decan-3-yl]-hydroxymethyl]amino]-3-(2-oxopiperidin-3-yl)propanenitrile
• SMILES: N#CC(CC1CCCNC1=O)NC(O)C1CC2(CCCCC2)CN1C(=O)c1cc2cccc(Cl)c2[nH]1
• InChI: InChI=1S/C27H34ClN5O3/c28-20-8-4-6-17-13-21(32-23(17)20)26(36)33-16-27(9-2-1-3-10-27)14-22(33)25(35)31-19(15-29)12-18-7-5-11-30-24(18)34/h4,6,8,13,18-19,22,25,31-32,35H,1-3,5,7,9-12,14,16H2,(H,30,34)
• InChIKey: NCCZJELXGWYKME-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 121.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.05
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(7-chloro-1H-indole-2-carbonyl)-2-azaspiro[4.5]decan-3-yl]-hydroxymethyl]amino]-3-(2-oxopiperidin-3-yl)propanenitrile?

The IUPAC name of 2-[[[2-(7-chloro-1H-indole-2-carbonyl)-2-azaspiro[4.5]decan-3-yl]-hydroxymethyl]amino]-3-(2-oxopiperidin-3-yl)propanenitrile (CID 166749638) is 2-[[[2-(7-chloro-1H-indole-2-carbonyl)-2-azaspiro[4.5]decan-3-yl]-hydroxymethyl]amino]-3-(2-oxopiperidin-3-yl)propanenitrile.

What is the SMILES notation for 2-[[[2-(7-chloro-1H-indole-2-carbonyl)-2-azaspiro[4.5]decan-3-yl]-hydroxymethyl]amino]-3-(2-oxopiperidin-3-yl)propanenitrile?

The canonical SMILES for 2-[[[2-(7-chloro-1H-indole-2-carbonyl)-2-azaspiro[4.5]decan-3-yl]-hydroxymethyl]amino]-3-(2-oxopiperidin-3-yl)propanenitrile is N#CC(CC1CCCNC1=O)NC(O)C1CC2(CCCCC2)CN1C(=O)c1cc2cccc(Cl)c2[nH]1.

What is the InChIKey of 2-[[[2-(7-chloro-1H-indole-2-carbonyl)-2-azaspiro[4.5]decan-3-yl]-hydroxymethyl]amino]-3-(2-oxopiperidin-3-yl)propanenitrile?

The InChIKey is NCCZJELXGWYKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN5O3/c28-20-8-4-6-17-13-21(32-23(17)20)26(36)33-16-27(9-2-1-3-10-27)14-22(33)25(35)31-19(15-29)12-18-7-5-11-30-24(18)34/h4,6,8,13,18-19,22,25,31-32,35H,1-3,5,7,9-12,14,16H2,(H,30,34).

What are the key properties of 2-[[[2-(7-chloro-1H-indole-2-carbonyl)-2-azaspiro[4.5]decan-3-yl]-hydroxymethyl]amino]-3-(2-oxopiperidin-3-yl)propanenitrile?

2-[[[2-(7-chloro-1H-indole-2-carbonyl)-2-azaspiro[4.5]decan-3-yl]-hydroxymethyl]amino]-3-(2-oxopiperidin-3-yl)propanenitrile has a molecular weight of 512.05 g/mol, XLogP of 3.70, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[2-(7-chloro-1H-indole-2-carbonyl)-2-azaspiro[4.5]decan-3-yl]-hydroxymethyl]amino]-3-(2-oxopiperidin-3-yl)propanenitrile is sourced from PubChem (CID 166749638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).