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

C31H38N6O2 — CID 67469073

IUPAC1-[(2R)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide
SMILESCC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21
InChIInChI=1S/C31H38N6O2/c1-6-22(5)37-18-20(3)29-25(30(38)34-17-26-19(2)13-21(4)35-31(26)39)14-24(15-27(29)37)23-7-8-28(33-16-23)36-11-9-32-10-12-36/h7-8,13-16,18,22,32H,6,9-12,17H2,1-5H3,(H,34,38)(H,35,39)/t22-/m1/s1
InChIKeyFKSFKBQGSFSOSM-JOCHJYFZSA-N
MW526.69 g/mol
LogP4.63
Rot. Bonds7

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

1-[(2R)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide (PubChem CID 67469073) has the molecular formula C31H38N6O2 and a molecular weight of 526.69 g/mol. Its IUPAC name is 1-[(2R)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide.

Molecular Properties

Compound Name1-[(2R)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide
PubChem CID67469073
Molecular FormulaC31H38N6O2
Molecular Weight526.69 g/mol
Exact Mass526.31
IUPAC Name1-[(2R)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide
SMILESCC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21
InChIInChI=1S/C31H38N6O2/c1-6-22(5)37-18-20(3)29-25(30(38)34-17-26-19(2)13-21(4)35-31(26)39)14-24(15-27(29)37)23-7-8-28(33-16-23)36-11-9-32-10-12-36/h7-8,13-16,18,22,32H,6,9-12,17H2,1-5H3,(H,34,38)(H,35,39)/t22-/m1/s1
InChIKeyFKSFKBQGSFSOSM-JOCHJYFZSA-N
XLogP4.63
TPSA95.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.69
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(2R)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide?
The IUPAC name of 1-[(2R)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide (CID 67469073) is 1-[(2R)-butan-2-yl]-N-[(4,6-dimethyl-2-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-[(2R)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide?
The canonical SMILES for 1-[(2R)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide is CC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21.
What is the InChIKey of 1-[(2R)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide?
The InChIKey is FKSFKBQGSFSOSM-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H38N6O2/c1-6-22(5)37-18-20(3)29-25(30(38)34-17-26-19(2)13-21(4)35-31(26)39)14-24(15-27(29)37)23-7-8-28(33-16-23)36-11-9-32-10-12-36/h7-8,13-16,18,22,32H,6,9-12,17H2,1-5H3,(H,34,38)(H,35,39)/t22-/m1/s1.
What are the key properties of 1-[(2R)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide?
1-[(2R)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide has a molecular weight of 526.69 g/mol, XLogP of 4.63, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide is sourced from PubChem (CID 67469073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).