1-butan-2-yl-N-[(6-methoxy-2-methyl-4-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide

C31H38N6O3 — CID 130287190

About 1-butan-2-yl-N-[(6-methoxy-2-methyl-4-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide

1-butan-2-yl-N-[(6-methoxy-2-methyl-4-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide (PubChem CID 130287190) has the molecular formula C31H38N6O3 and a molecular weight of 542.68 g/mol. Its IUPAC name is 1-butan-2-yl-N-[(6-methoxy-2-methyl-4-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide.

Molecular Properties

• Compound Name: 1-butan-2-yl-N-[(6-methoxy-2-methyl-4-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide
• PubChem CID: 130287190
• Molecular Formula: C31H38N6O3
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.30
• IUPAC Name: 1-butan-2-yl-N-[(6-methoxy-2-methyl-4-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide
• SMILES: CCC(C)n1cc(C)c2c(C(=O)NCc3c(C)[nH]c(OC)cc3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21
• InChI: InChI=1S/C31H38N6O3/c1-6-20(3)37-18-19(2)30-24(31(39)34-17-25-21(4)35-29(40-5)15-27(25)38)13-23(14-26(30)37)22-7-8-28(33-16-22)36-11-9-32-10-12-36/h7-8,13-16,18,20,32H,6,9-12,17H2,1-5H3,(H,34,39)(H,35,38)
• InChIKey: JRDLHFFOHKOODN-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 104.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-N-[(6-methoxy-2-methyl-4-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide?

The IUPAC name of 1-butan-2-yl-N-[(6-methoxy-2-methyl-4-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide (CID 130287190) is 1-butan-2-yl-N-[(6-methoxy-2-methyl-4-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide.

What is the SMILES notation for 1-butan-2-yl-N-[(6-methoxy-2-methyl-4-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide?

The canonical SMILES for 1-butan-2-yl-N-[(6-methoxy-2-methyl-4-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide is CCC(C)n1cc(C)c2c(C(=O)NCc3c(C)[nH]c(OC)cc3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21.

What is the InChIKey of 1-butan-2-yl-N-[(6-methoxy-2-methyl-4-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide?

The InChIKey is JRDLHFFOHKOODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O3/c1-6-20(3)37-18-19(2)30-24(31(39)34-17-25-21(4)35-29(40-5)15-27(25)38)13-23(14-26(30)37)22-7-8-28(33-16-22)36-11-9-32-10-12-36/h7-8,13-16,18,20,32H,6,9-12,17H2,1-5H3,(H,34,39)(H,35,38).

What are the key properties of 1-butan-2-yl-N-[(6-methoxy-2-methyl-4-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide?

1-butan-2-yl-N-[(6-methoxy-2-methyl-4-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide has a molecular weight of 542.68 g/mol, XLogP of 4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butan-2-yl-N-[(6-methoxy-2-methyl-4-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide is sourced from PubChem (CID 130287190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).