N-[3,3-dimethyl-1-[7-methyl-5-(4-phenylbenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-1H-indole-2-carboxamide

C34H36N4O3 — CID 91180011

About N-[3,3-dimethyl-1-[7-methyl-5-(4-phenylbenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-1H-indole-2-carboxamide

N-[3,3-dimethyl-1-[7-methyl-5-(4-phenylbenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-1H-indole-2-carboxamide (PubChem CID 91180011) has the molecular formula C34H36N4O3 and a molecular weight of 548.69 g/mol. Its IUPAC name is N-[3,3-dimethyl-1-[7-methyl-5-(4-phenylbenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3,3-dimethyl-1-[7-methyl-5-(4-phenylbenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-1H-indole-2-carboxamide
• PubChem CID: 91180011
• Molecular Formula: C34H36N4O3
• Molecular Weight: 548.69 g/mol
• Exact Mass: 548.28
• IUPAC Name: N-[3,3-dimethyl-1-[7-methyl-5-(4-phenylbenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-1H-indole-2-carboxamide
• SMILES: CC1C2CN(C(=O)C(NC(=O)c3cc4ccccc4[nH]3)C(C)(C)C)C1CN2C(=O)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C34H36N4O3/c1-21-28-20-38(29(21)19-37(28)32(40)24-16-14-23(15-17-24)22-10-6-5-7-11-22)33(41)30(34(2,3)4)36-31(39)27-18-25-12-8-9-13-26(25)35-27/h5-18,21,28-30,35H,19-20H2,1-4H3,(H,36,39)
• InChIKey: NGXIVTHFQJBFTL-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 85.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.69
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[3,3-dimethyl-1-[7-methyl-5-(4-phenylbenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-1H-indole-2-carboxamide?

The IUPAC name of N-[3,3-dimethyl-1-[7-methyl-5-(4-phenylbenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-1H-indole-2-carboxamide (CID 91180011) is N-[3,3-dimethyl-1-[7-methyl-5-(4-phenylbenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-1H-indole-2-carboxamide.

What is the SMILES notation for N-[3,3-dimethyl-1-[7-methyl-5-(4-phenylbenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-1H-indole-2-carboxamide?

The canonical SMILES for N-[3,3-dimethyl-1-[7-methyl-5-(4-phenylbenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-1H-indole-2-carboxamide is CC1C2CN(C(=O)C(NC(=O)c3cc4ccccc4[nH]3)C(C)(C)C)C1CN2C(=O)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of N-[3,3-dimethyl-1-[7-methyl-5-(4-phenylbenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-1H-indole-2-carboxamide?

The InChIKey is NGXIVTHFQJBFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O3/c1-21-28-20-38(29(21)19-37(28)32(40)24-16-14-23(15-17-24)22-10-6-5-7-11-22)33(41)30(34(2,3)4)36-31(39)27-18-25-12-8-9-13-26(25)35-27/h5-18,21,28-30,35H,19-20H2,1-4H3,(H,36,39).

What are the key properties of N-[3,3-dimethyl-1-[7-methyl-5-(4-phenylbenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-1H-indole-2-carboxamide?

N-[3,3-dimethyl-1-[7-methyl-5-(4-phenylbenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 548.69 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,3-dimethyl-1-[7-methyl-5-(4-phenylbenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 91180011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).