5-[2-methyl-4-(methylcarbamoyl)phenyl]-N-[(4-methylsulfanylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide

C29H32N4O2S — CID 144785685

About 5-[2-methyl-4-(methylcarbamoyl)phenyl]-N-[(4-methylsulfanylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide

5-[2-methyl-4-(methylcarbamoyl)phenyl]-N-[(4-methylsulfanylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide (PubChem CID 144785685) has the molecular formula C29H32N4O2S and a molecular weight of 500.67 g/mol. Its IUPAC name is 5-[2-methyl-4-(methylcarbamoyl)phenyl]-N-[(4-methylsulfanylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide.

Molecular Properties

• Compound Name: 5-[2-methyl-4-(methylcarbamoyl)phenyl]-N-[(4-methylsulfanylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide
• PubChem CID: 144785685
• Molecular Formula: C29H32N4O2S
• Molecular Weight: 500.67 g/mol
• Exact Mass: 500.22
• IUPAC Name: 5-[2-methyl-4-(methylcarbamoyl)phenyl]-N-[(4-methylsulfanylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide
• SMILES: CNC(=O)c1ccc(-c2ccc3c(n2)C2(CCCC2)CN3C(=O)NCc2ccc(SC)cc2)c(C)c1
• InChI: InChI=1S/C29H32N4O2S/c1-19-16-21(27(34)30-2)8-11-23(19)24-12-13-25-26(32-24)29(14-4-5-15-29)18-33(25)28(35)31-17-20-6-9-22(36-3)10-7-20/h6-13,16H,4-5,14-15,17-18H2,1-3H3,(H,30,34)(H,31,35)
• InChIKey: VHZSWNGHVHYEPU-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.67
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[2-methyl-4-(methylcarbamoyl)phenyl]-N-[(4-methylsulfanylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide?

The IUPAC name of 5-[2-methyl-4-(methylcarbamoyl)phenyl]-N-[(4-methylsulfanylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide (CID 144785685) is 5-[2-methyl-4-(methylcarbamoyl)phenyl]-N-[(4-methylsulfanylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide.

What is the SMILES notation for 5-[2-methyl-4-(methylcarbamoyl)phenyl]-N-[(4-methylsulfanylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide?

The canonical SMILES for 5-[2-methyl-4-(methylcarbamoyl)phenyl]-N-[(4-methylsulfanylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide is CNC(=O)c1ccc(-c2ccc3c(n2)C2(CCCC2)CN3C(=O)NCc2ccc(SC)cc2)c(C)c1.

What is the InChIKey of 5-[2-methyl-4-(methylcarbamoyl)phenyl]-N-[(4-methylsulfanylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide?

The InChIKey is VHZSWNGHVHYEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O2S/c1-19-16-21(27(34)30-2)8-11-23(19)24-12-13-25-26(32-24)29(14-4-5-15-29)18-33(25)28(35)31-17-20-6-9-22(36-3)10-7-20/h6-13,16H,4-5,14-15,17-18H2,1-3H3,(H,30,34)(H,31,35).

What are the key properties of 5-[2-methyl-4-(methylcarbamoyl)phenyl]-N-[(4-methylsulfanylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide?

5-[2-methyl-4-(methylcarbamoyl)phenyl]-N-[(4-methylsulfanylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide has a molecular weight of 500.67 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-methyl-4-(methylcarbamoyl)phenyl]-N-[(4-methylsulfanylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide is sourced from PubChem (CID 144785685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).