N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-methylindole-3-carboxamide

C31H34N6O3 — CID 118711178

About N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-methylindole-3-carboxamide

N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-methylindole-3-carboxamide (PubChem CID 118711178) has the molecular formula C31H34N6O3 and a molecular weight of 538.65 g/mol. Its IUPAC name is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-methylindole-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-methylindole-3-carboxamide
• PubChem CID: 118711178
• Molecular Formula: C31H34N6O3
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.27
• IUPAC Name: N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-methylindole-3-carboxamide
• SMILES: CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4C[C@@H]5C[C@H]4CN5)c4ccc(C)cc34)cc2)c1C
• InChI: InChI=1S/C31H34N6O3/c1-4-5-29(38)26-15-33-37(20(26)3)23-9-7-21(8-10-23)34-31(40)27-17-35(28-11-6-19(2)12-25(27)28)18-30(39)36-16-22-13-24(36)14-32-22/h6-12,15,17,22,24,32H,4-5,13-14,16,18H2,1-3H3,(H,34,40)/t22-,24-/m0/s1
• InChIKey: WSUHRCFIXFAZFR-UPVQGACJSA-N
• XLogP: 4.25
• TPSA: 101.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-methylindole-3-carboxamide?

The IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-methylindole-3-carboxamide (CID 118711178) is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-methylindole-3-carboxamide.

What is the SMILES notation for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-methylindole-3-carboxamide?

The canonical SMILES for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-methylindole-3-carboxamide is CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4C[C@@H]5C[C@H]4CN5)c4ccc(C)cc34)cc2)c1C.

What is the InChIKey of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-methylindole-3-carboxamide?

The InChIKey is WSUHRCFIXFAZFR-UPVQGACJSA-N. The full InChI is InChI=1S/C31H34N6O3/c1-4-5-29(38)26-15-33-37(20(26)3)23-9-7-21(8-10-23)34-31(40)27-17-35(28-11-6-19(2)12-25(27)28)18-30(39)36-16-22-13-24(36)14-32-22/h6-12,15,17,22,24,32H,4-5,13-14,16,18H2,1-3H3,(H,34,40)/t22-,24-/m0/s1.

What are the key properties of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-methylindole-3-carboxamide?

N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-methylindole-3-carboxamide has a molecular weight of 538.65 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-methylindole-3-carboxamide is sourced from PubChem (CID 118711178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).