5-[1-[2-(dimethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]-N-[(4-ethylsulfinylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide

C30H40N6O2S — CID 123933960

About 5-[1-[2-(dimethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]-N-[(4-ethylsulfinylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide

5-[1-[2-(dimethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]-N-[(4-ethylsulfinylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide (PubChem CID 123933960) has the molecular formula C30H40N6O2S and a molecular weight of 548.76 g/mol. Its IUPAC name is 5-[1-[2-(dimethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]-N-[(4-ethylsulfinylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide.

Molecular Properties

• Compound Name: 5-[1-[2-(dimethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]-N-[(4-ethylsulfinylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide
• PubChem CID: 123933960
• Molecular Formula: C30H40N6O2S
• Molecular Weight: 548.76 g/mol
• Exact Mass: 548.29
• IUPAC Name: 5-[1-[2-(dimethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]-N-[(4-ethylsulfinylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide
• SMILES: CCS(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3nc(-c4c(C)nn(CCN(C)C)c4C)ccc32)cc1
• InChI: InChI=1S/C30H40N6O2S/c1-6-39(38)24-11-9-23(10-12-24)19-31-29(37)35-20-30(15-7-8-16-30)28-26(35)14-13-25(32-28)27-21(2)33-36(22(27)3)18-17-34(4)5/h9-14H,6-8,15-20H2,1-5H3,(H,31,37)
• InChIKey: RCCIUMFZJHTUKP-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.76
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-(dimethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]-N-[(4-ethylsulfinylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide?

The IUPAC name of 5-[1-[2-(dimethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]-N-[(4-ethylsulfinylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide (CID 123933960) is 5-[1-[2-(dimethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]-N-[(4-ethylsulfinylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide.

What is the SMILES notation for 5-[1-[2-(dimethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]-N-[(4-ethylsulfinylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide?

The canonical SMILES for 5-[1-[2-(dimethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]-N-[(4-ethylsulfinylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide is CCS(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3nc(-c4c(C)nn(CCN(C)C)c4C)ccc32)cc1.

What is the InChIKey of 5-[1-[2-(dimethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]-N-[(4-ethylsulfinylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide?

The InChIKey is RCCIUMFZJHTUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O2S/c1-6-39(38)24-11-9-23(10-12-24)19-31-29(37)35-20-30(15-7-8-16-30)28-26(35)14-13-25(32-28)27-21(2)33-36(22(27)3)18-17-34(4)5/h9-14H,6-8,15-20H2,1-5H3,(H,31,37).

What are the key properties of 5-[1-[2-(dimethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]-N-[(4-ethylsulfinylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide?

5-[1-[2-(dimethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]-N-[(4-ethylsulfinylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide has a molecular weight of 548.76 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[2-(dimethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]-N-[(4-ethylsulfinylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide is sourced from PubChem (CID 123933960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).