1'-[[5-chloro-1-(3-methylsulfanylpropyl)indol-2-yl]methyl]-2'-oxo-N-propan-2-ylspiro[azetidine-3,3'-indole]-1-carboxamide

C27H31ClN4O2S — CID 134286956

About 1'-[[5-chloro-1-(3-methylsulfanylpropyl)indol-2-yl]methyl]-2'-oxo-N-propan-2-ylspiro[azetidine-3,3'-indole]-1-carboxamide

1'-[[5-chloro-1-(3-methylsulfanylpropyl)indol-2-yl]methyl]-2'-oxo-N-propan-2-ylspiro[azetidine-3,3'-indole]-1-carboxamide (PubChem CID 134286956) has the molecular formula C27H31ClN4O2S and a molecular weight of 511.09 g/mol. Its IUPAC name is 1'-[[5-chloro-1-(3-methylsulfanylpropyl)indol-2-yl]methyl]-2'-oxo-N-propan-2-ylspiro[azetidine-3,3'-indole]-1-carboxamide.

Molecular Properties

• Compound Name: 1'-[[5-chloro-1-(3-methylsulfanylpropyl)indol-2-yl]methyl]-2'-oxo-N-propan-2-ylspiro[azetidine-3,3'-indole]-1-carboxamide
• PubChem CID: 134286956
• Molecular Formula: C27H31ClN4O2S
• Molecular Weight: 511.09 g/mol
• Exact Mass: 510.19
• IUPAC Name: 1'-[[5-chloro-1-(3-methylsulfanylpropyl)indol-2-yl]methyl]-2'-oxo-N-propan-2-ylspiro[azetidine-3,3'-indole]-1-carboxamide
• SMILES: CSCCCn1c(CN2C(=O)C3(CN(C(=O)NC(C)C)C3)c3ccccc32)cc2cc(Cl)ccc21
• InChI: InChI=1S/C27H31ClN4O2S/c1-18(2)29-26(34)30-16-27(17-30)22-7-4-5-8-24(22)32(25(27)33)15-21-14-19-13-20(28)9-10-23(19)31(21)11-6-12-35-3/h4-5,7-10,13-14,18H,6,11-12,15-17H2,1-3H3,(H,29,34)
• InChIKey: CCOPWOLFSQPOLN-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 57.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.09
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1'-[[5-chloro-1-(3-methylsulfanylpropyl)indol-2-yl]methyl]-2'-oxo-N-propan-2-ylspiro[azetidine-3,3'-indole]-1-carboxamide?

The IUPAC name of 1'-[[5-chloro-1-(3-methylsulfanylpropyl)indol-2-yl]methyl]-2'-oxo-N-propan-2-ylspiro[azetidine-3,3'-indole]-1-carboxamide (CID 134286956) is 1'-[[5-chloro-1-(3-methylsulfanylpropyl)indol-2-yl]methyl]-2'-oxo-N-propan-2-ylspiro[azetidine-3,3'-indole]-1-carboxamide.

What is the SMILES notation for 1'-[[5-chloro-1-(3-methylsulfanylpropyl)indol-2-yl]methyl]-2'-oxo-N-propan-2-ylspiro[azetidine-3,3'-indole]-1-carboxamide?

The canonical SMILES for 1'-[[5-chloro-1-(3-methylsulfanylpropyl)indol-2-yl]methyl]-2'-oxo-N-propan-2-ylspiro[azetidine-3,3'-indole]-1-carboxamide is CSCCCn1c(CN2C(=O)C3(CN(C(=O)NC(C)C)C3)c3ccccc32)cc2cc(Cl)ccc21.

What is the InChIKey of 1'-[[5-chloro-1-(3-methylsulfanylpropyl)indol-2-yl]methyl]-2'-oxo-N-propan-2-ylspiro[azetidine-3,3'-indole]-1-carboxamide?

The InChIKey is CCOPWOLFSQPOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O2S/c1-18(2)29-26(34)30-16-27(17-30)22-7-4-5-8-24(22)32(25(27)33)15-21-14-19-13-20(28)9-10-23(19)31(21)11-6-12-35-3/h4-5,7-10,13-14,18H,6,11-12,15-17H2,1-3H3,(H,29,34).

What are the key properties of 1'-[[5-chloro-1-(3-methylsulfanylpropyl)indol-2-yl]methyl]-2'-oxo-N-propan-2-ylspiro[azetidine-3,3'-indole]-1-carboxamide?

1'-[[5-chloro-1-(3-methylsulfanylpropyl)indol-2-yl]methyl]-2'-oxo-N-propan-2-ylspiro[azetidine-3,3'-indole]-1-carboxamide has a molecular weight of 511.09 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[[5-chloro-1-(3-methylsulfanylpropyl)indol-2-yl]methyl]-2'-oxo-N-propan-2-ylspiro[azetidine-3,3'-indole]-1-carboxamide is sourced from PubChem (CID 134286956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).