1-[(2R)-butan-2-yl]-6-[3-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methylindole-4-carboxamide

C31H38N4O2 — CID 67468172

About 1-[(2R)-butan-2-yl]-6-[3-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methylindole-4-carboxamide

1-[(2R)-butan-2-yl]-6-[3-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methylindole-4-carboxamide (PubChem CID 67468172) has the molecular formula C31H38N4O2 and a molecular weight of 498.67 g/mol. Its IUPAC name is 1-[(2R)-butan-2-yl]-6-[3-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methylindole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(2R)-butan-2-yl]-6-[3-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methylindole-4-carboxamide
• PubChem CID: 67468172
• Molecular Formula: C31H38N4O2
• Molecular Weight: 498.67 g/mol
• Exact Mass: 498.30
• IUPAC Name: 1-[(2R)-butan-2-yl]-6-[3-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methylindole-4-carboxamide
• SMILES: CC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3cccc(CN(C)C)c3)cc21
• InChI: InChI=1S/C31H38N4O2/c1-8-22(5)35-17-20(3)29-26(30(36)32-16-27-19(2)12-21(4)33-31(27)37)14-25(15-28(29)35)24-11-9-10-23(13-24)18-34(6)7/h9-15,17,22H,8,16,18H2,1-7H3,(H,32,36)(H,33,37)/t22-/m1/s1
• InChIKey: AGNGTCCUWAHUHN-JOCHJYFZSA-N
• XLogP: 5.88
• TPSA: 70.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.67
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-butan-2-yl]-6-[3-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methylindole-4-carboxamide?

The IUPAC name of 1-[(2R)-butan-2-yl]-6-[3-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methylindole-4-carboxamide (CID 67468172) is 1-[(2R)-butan-2-yl]-6-[3-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methylindole-4-carboxamide.

What is the SMILES notation for 1-[(2R)-butan-2-yl]-6-[3-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methylindole-4-carboxamide?

The canonical SMILES for 1-[(2R)-butan-2-yl]-6-[3-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methylindole-4-carboxamide is CC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3cccc(CN(C)C)c3)cc21.

What is the InChIKey of 1-[(2R)-butan-2-yl]-6-[3-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methylindole-4-carboxamide?

The InChIKey is AGNGTCCUWAHUHN-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H38N4O2/c1-8-22(5)35-17-20(3)29-26(30(36)32-16-27-19(2)12-21(4)33-31(27)37)14-25(15-28(29)35)24-11-9-10-23(13-24)18-34(6)7/h9-15,17,22H,8,16,18H2,1-7H3,(H,32,36)(H,33,37)/t22-/m1/s1.

What are the key properties of 1-[(2R)-butan-2-yl]-6-[3-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methylindole-4-carboxamide?

1-[(2R)-butan-2-yl]-6-[3-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methylindole-4-carboxamide has a molecular weight of 498.67 g/mol, XLogP of 5.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-butan-2-yl]-6-[3-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methylindole-4-carboxamide is sourced from PubChem (CID 67468172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).