N-[(4-ethylsulfonylphenyl)methyl]-5-(7-methylimidazo[1,2-a]pyridin-6-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide

C29H31N5O3S — CID 90646637

About N-[(4-ethylsulfonylphenyl)methyl]-5-(7-methylimidazo[1,2-a]pyridin-6-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide

N-[(4-ethylsulfonylphenyl)methyl]-5-(7-methylimidazo[1,2-a]pyridin-6-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide (PubChem CID 90646637) has the molecular formula C29H31N5O3S and a molecular weight of 529.67 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-5-(7-methylimidazo[1,2-a]pyridin-6-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide.

Molecular Properties

• Compound Name: N-[(4-ethylsulfonylphenyl)methyl]-5-(7-methylimidazo[1,2-a]pyridin-6-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide
• PubChem CID: 90646637
• Molecular Formula: C29H31N5O3S
• Molecular Weight: 529.67 g/mol
• Exact Mass: 529.21
• IUPAC Name: N-[(4-ethylsulfonylphenyl)methyl]-5-(7-methylimidazo[1,2-a]pyridin-6-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide
• SMILES: CCS(=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3nc(-c4cn5ccnc5cc4C)ccc32)cc1
• InChI: InChI=1S/C29H31N5O3S/c1-3-38(36,37)22-8-6-21(7-9-22)17-31-28(35)34-19-29(12-4-5-13-29)27-25(34)11-10-24(32-27)23-18-33-15-14-30-26(33)16-20(23)2/h6-11,14-16,18H,3-5,12-13,17,19H2,1-2H3,(H,31,35)
• InChIKey: XOTSXAOWLFIRMA-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 96.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.67
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-5-(7-methylimidazo[1,2-a]pyridin-6-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide?

The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-5-(7-methylimidazo[1,2-a]pyridin-6-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide (CID 90646637) is N-[(4-ethylsulfonylphenyl)methyl]-5-(7-methylimidazo[1,2-a]pyridin-6-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide.

What is the SMILES notation for N-[(4-ethylsulfonylphenyl)methyl]-5-(7-methylimidazo[1,2-a]pyridin-6-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide?

The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-5-(7-methylimidazo[1,2-a]pyridin-6-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3nc(-c4cn5ccnc5cc4C)ccc32)cc1.

What is the InChIKey of N-[(4-ethylsulfonylphenyl)methyl]-5-(7-methylimidazo[1,2-a]pyridin-6-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide?

The InChIKey is XOTSXAOWLFIRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3S/c1-3-38(36,37)22-8-6-21(7-9-22)17-31-28(35)34-19-29(12-4-5-13-29)27-25(34)11-10-24(32-27)23-18-33-15-14-30-26(33)16-20(23)2/h6-11,14-16,18H,3-5,12-13,17,19H2,1-2H3,(H,31,35).

What are the key properties of N-[(4-ethylsulfonylphenyl)methyl]-5-(7-methylimidazo[1,2-a]pyridin-6-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide?

N-[(4-ethylsulfonylphenyl)methyl]-5-(7-methylimidazo[1,2-a]pyridin-6-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide has a molecular weight of 529.67 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-ethylsulfonylphenyl)methyl]-5-(7-methylimidazo[1,2-a]pyridin-6-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide is sourced from PubChem (CID 90646637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).