N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-propan-2-yl-6-[1-(thiophen-2-ylmethyl)pyrazol-4-yl]indole-4-carboxamide

C29H31N5O2S — CID 54670538

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-propan-2-yl-6-[1-(thiophen-2-ylmethyl)pyrazol-4-yl]indole-4-carboxamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-propan-2-yl-6-[1-(thiophen-2-ylmethyl)pyrazol-4-yl]indole-4-carboxamide (PubChem CID 54670538) has the molecular formula C29H31N5O2S and a molecular weight of 513.67 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-propan-2-yl-6-[1-(thiophen-2-ylmethyl)pyrazol-4-yl]indole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-propan-2-yl-6-[1-(thiophen-2-ylmethyl)pyrazol-4-yl]indole-4-carboxamide
• PubChem CID: 54670538
• Molecular Formula: C29H31N5O2S
• Molecular Weight: 513.67 g/mol
• Exact Mass: 513.22
• IUPAC Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-propan-2-yl-6-[1-(thiophen-2-ylmethyl)pyrazol-4-yl]indole-4-carboxamide
• SMILES: Cc1cc(C)c(CNC(=O)c2cc(-c3cnn(Cc4cccs4)c3)cc3c2c(C)cn3C(C)C)c(=O)[nH]1
• InChI: InChI=1S/C29H31N5O2S/c1-17(2)34-14-19(4)27-24(28(35)30-13-25-18(3)9-20(5)32-29(25)36)10-21(11-26(27)34)22-12-31-33(15-22)16-23-7-6-8-37-23/h6-12,14-15,17H,13,16H2,1-5H3,(H,30,35)(H,32,36)
• InChIKey: QVQBZDZUJHSQCO-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 84.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.67
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-propan-2-yl-6-[1-(thiophen-2-ylmethyl)pyrazol-4-yl]indole-4-carboxamide?

The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-propan-2-yl-6-[1-(thiophen-2-ylmethyl)pyrazol-4-yl]indole-4-carboxamide (CID 54670538) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-propan-2-yl-6-[1-(thiophen-2-ylmethyl)pyrazol-4-yl]indole-4-carboxamide.

What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-propan-2-yl-6-[1-(thiophen-2-ylmethyl)pyrazol-4-yl]indole-4-carboxamide?

The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-propan-2-yl-6-[1-(thiophen-2-ylmethyl)pyrazol-4-yl]indole-4-carboxamide is Cc1cc(C)c(CNC(=O)c2cc(-c3cnn(Cc4cccs4)c3)cc3c2c(C)cn3C(C)C)c(=O)[nH]1.

What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-propan-2-yl-6-[1-(thiophen-2-ylmethyl)pyrazol-4-yl]indole-4-carboxamide?

The InChIKey is QVQBZDZUJHSQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O2S/c1-17(2)34-14-19(4)27-24(28(35)30-13-25-18(3)9-20(5)32-29(25)36)10-21(11-26(27)34)22-12-31-33(15-22)16-23-7-6-8-37-23/h6-12,14-15,17H,13,16H2,1-5H3,(H,30,35)(H,32,36).

What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-propan-2-yl-6-[1-(thiophen-2-ylmethyl)pyrazol-4-yl]indole-4-carboxamide?

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-propan-2-yl-6-[1-(thiophen-2-ylmethyl)pyrazol-4-yl]indole-4-carboxamide has a molecular weight of 513.67 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-propan-2-yl-6-[1-(thiophen-2-ylmethyl)pyrazol-4-yl]indole-4-carboxamide is sourced from PubChem (CID 54670538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).