N-[(4-ethylsulfonylphenyl)methyl]-5-[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-2-methylphenyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide

C33H40N4O4S — CID 121382597

About N-[(4-ethylsulfonylphenyl)methyl]-5-[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-2-methylphenyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide

N-[(4-ethylsulfonylphenyl)methyl]-5-[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-2-methylphenyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide (PubChem CID 121382597) has the molecular formula C33H40N4O4S and a molecular weight of 588.77 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-5-[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-2-methylphenyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide.

Molecular Properties

• Compound Name: N-[(4-ethylsulfonylphenyl)methyl]-5-[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-2-methylphenyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide
• PubChem CID: 121382597
• Molecular Formula: C33H40N4O4S
• Molecular Weight: 588.77 g/mol
• Exact Mass: 588.28
• IUPAC Name: N-[(4-ethylsulfonylphenyl)methyl]-5-[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-2-methylphenyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide
• SMILES: CCS(=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3nc(-c4cc(CN5CC[C@H](O)C5)ccc4C)ccc32)cc1
• InChI: InChI=1S/C33H40N4O4S/c1-3-42(40,41)27-10-8-24(9-11-27)19-34-32(39)37-22-33(15-4-5-16-33)31-30(37)13-12-29(35-31)28-18-25(7-6-23(28)2)20-36-17-14-26(38)21-36/h6-13,18,26,38H,3-5,14-17,19-22H2,1-2H3,(H,34,39)/t26-/m0/s1
• InChIKey: HBIYLXHHYFDMKI-SANMLTNESA-N
• XLogP: 4.96
• TPSA: 102.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.77
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-5-[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-2-methylphenyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide?

The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-5-[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-2-methylphenyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide (CID 121382597) is N-[(4-ethylsulfonylphenyl)methyl]-5-[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-2-methylphenyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide.

What is the SMILES notation for N-[(4-ethylsulfonylphenyl)methyl]-5-[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-2-methylphenyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide?

The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-5-[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-2-methylphenyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3nc(-c4cc(CN5CC[C@H](O)C5)ccc4C)ccc32)cc1.

What is the InChIKey of N-[(4-ethylsulfonylphenyl)methyl]-5-[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-2-methylphenyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide?

The InChIKey is HBIYLXHHYFDMKI-SANMLTNESA-N. The full InChI is InChI=1S/C33H40N4O4S/c1-3-42(40,41)27-10-8-24(9-11-27)19-34-32(39)37-22-33(15-4-5-16-33)31-30(37)13-12-29(35-31)28-18-25(7-6-23(28)2)20-36-17-14-26(38)21-36/h6-13,18,26,38H,3-5,14-17,19-22H2,1-2H3,(H,34,39)/t26-/m0/s1.

What are the key properties of N-[(4-ethylsulfonylphenyl)methyl]-5-[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-2-methylphenyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide?

N-[(4-ethylsulfonylphenyl)methyl]-5-[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-2-methylphenyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide has a molecular weight of 588.77 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-ethylsulfonylphenyl)methyl]-5-[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-2-methylphenyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide is sourced from PubChem (CID 121382597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).