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

C29H34N6O2 — CID 102527324

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

1-[(2S)-butan-2-yl]-3-methyl-N-[(2-oxo-1H-pyridin-3-yl)methyl]-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide (PubChem CID 102527324) has the molecular formula C29H34N6O2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-3-methyl-N-[(2-oxo-1H-pyridin-3-yl)methyl]-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-butan-2-yl]-3-methyl-N-[(2-oxo-1H-pyridin-3-yl)methyl]-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide
• PubChem CID: 102527324
• Molecular Formula: C29H34N6O2
• Molecular Weight: 498.63 g/mol
• Exact Mass: 498.27
• IUPAC Name: 1-[(2S)-butan-2-yl]-3-methyl-N-[(2-oxo-1H-pyridin-3-yl)methyl]-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide
• SMILES: CC[C@H](C)n1cc(C)c2c(C(=O)NCc3ccc[nH]c3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21
• InChI: InChI=1S/C29H34N6O2/c1-4-20(3)35-18-19(2)27-24(29(37)33-17-22-6-5-9-31-28(22)36)14-23(15-25(27)35)21-7-8-26(32-16-21)34-12-10-30-11-13-34/h5-9,14-16,18,20,30H,4,10-13,17H2,1-3H3,(H,31,36)(H,33,37)/t20-/m0/s1
• InChIKey: FQRYURZBPXLUIZ-FQEVSTJZSA-N
• XLogP: 4.01
• TPSA: 95.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.63
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[(2S)-butan-2-yl]-3-methyl-N-[(2-oxo-1H-pyridin-3-yl)methyl]-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide (CID 102527324) is 1-[(2S)-butan-2-yl]-3-methyl-N-[(2-oxo-1H-pyridin-3-yl)methyl]-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide.

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

The canonical SMILES for 1-[(2S)-butan-2-yl]-3-methyl-N-[(2-oxo-1H-pyridin-3-yl)methyl]-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide is CC[C@H](C)n1cc(C)c2c(C(=O)NCc3ccc[nH]c3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21.

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

The InChIKey is FQRYURZBPXLUIZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H34N6O2/c1-4-20(3)35-18-19(2)27-24(29(37)33-17-22-6-5-9-31-28(22)36)14-23(15-25(27)35)21-7-8-26(32-16-21)34-12-10-30-11-13-34/h5-9,14-16,18,20,30H,4,10-13,17H2,1-3H3,(H,31,36)(H,33,37)/t20-/m0/s1.

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

1-[(2S)-butan-2-yl]-3-methyl-N-[(2-oxo-1H-pyridin-3-yl)methyl]-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide has a molecular weight of 498.63 g/mol, XLogP of 4.01, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-butan-2-yl]-3-methyl-N-[(2-oxo-1H-pyridin-3-yl)methyl]-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide is sourced from PubChem (CID 102527324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).