N-[(2S)-1-[(1R)-2-(2,5-dimethylbenzoyl)-2,7-diazabicyclo[4.2.0]octan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide

C30H36N4O3 — CID 70234360

About N-[(2S)-1-[(1R)-2-(2,5-dimethylbenzoyl)-2,7-diazabicyclo[4.2.0]octan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide

N-[(2S)-1-[(1R)-2-(2,5-dimethylbenzoyl)-2,7-diazabicyclo[4.2.0]octan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide (PubChem CID 70234360) has the molecular formula C30H36N4O3 and a molecular weight of 500.64 g/mol. Its IUPAC name is N-[(2S)-1-[(1R)-2-(2,5-dimethylbenzoyl)-2,7-diazabicyclo[4.2.0]octan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(1R)-2-(2,5-dimethylbenzoyl)-2,7-diazabicyclo[4.2.0]octan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
• PubChem CID: 70234360
• Molecular Formula: C30H36N4O3
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.28
• IUPAC Name: N-[(2S)-1-[(1R)-2-(2,5-dimethylbenzoyl)-2,7-diazabicyclo[4.2.0]octan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
• SMILES: Cc1ccc(C)c(C(=O)N2CCCC3[C@H]2CN3C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)C(C)(C)C)c1
• InChI: InChI=1S/C30H36N4O3/c1-18-12-13-19(2)21(15-18)28(36)33-14-8-11-24-25(33)17-34(24)29(37)26(30(3,4)5)32-27(35)23-16-20-9-6-7-10-22(20)31-23/h6-7,9-10,12-13,15-16,24-26,31H,8,11,14,17H2,1-5H3,(H,32,35)/t24?,25-,26-/m1/s1
• InChIKey: PPTUFXRWIKXFID-KPRFIHOGSA-N
• XLogP: 4.44
• TPSA: 85.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1R)-2-(2,5-dimethylbenzoyl)-2,7-diazabicyclo[4.2.0]octan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?

The IUPAC name of N-[(2S)-1-[(1R)-2-(2,5-dimethylbenzoyl)-2,7-diazabicyclo[4.2.0]octan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide (CID 70234360) is N-[(2S)-1-[(1R)-2-(2,5-dimethylbenzoyl)-2,7-diazabicyclo[4.2.0]octan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[(1R)-2-(2,5-dimethylbenzoyl)-2,7-diazabicyclo[4.2.0]octan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[(1R)-2-(2,5-dimethylbenzoyl)-2,7-diazabicyclo[4.2.0]octan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide is Cc1ccc(C)c(C(=O)N2CCCC3[C@H]2CN3C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)C(C)(C)C)c1.

What is the InChIKey of N-[(2S)-1-[(1R)-2-(2,5-dimethylbenzoyl)-2,7-diazabicyclo[4.2.0]octan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?

The InChIKey is PPTUFXRWIKXFID-KPRFIHOGSA-N. The full InChI is InChI=1S/C30H36N4O3/c1-18-12-13-19(2)21(15-18)28(36)33-14-8-11-24-25(33)17-34(24)29(37)26(30(3,4)5)32-27(35)23-16-20-9-6-7-10-22(20)31-23/h6-7,9-10,12-13,15-16,24-26,31H,8,11,14,17H2,1-5H3,(H,32,35)/t24?,25-,26-/m1/s1.

What are the key properties of N-[(2S)-1-[(1R)-2-(2,5-dimethylbenzoyl)-2,7-diazabicyclo[4.2.0]octan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?

N-[(2S)-1-[(1R)-2-(2,5-dimethylbenzoyl)-2,7-diazabicyclo[4.2.0]octan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 500.64 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(1R)-2-(2,5-dimethylbenzoyl)-2,7-diazabicyclo[4.2.0]octan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 70234360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).