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

C30H33N5O3 — CID 70232292

About N-[(2S)-1-[(1R)-2-(1H-indole-2-carbonyl)-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-(1H-indole-2-carbonyl)-2,7-diazabicyclo[4.2.0]octan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide (PubChem CID 70232292) has the molecular formula C30H33N5O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is N-[(2S)-1-[(1R)-2-(1H-indole-2-carbonyl)-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-(1H-indole-2-carbonyl)-2,7-diazabicyclo[4.2.0]octan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
• PubChem CID: 70232292
• Molecular Formula: C30H33N5O3
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.26
• IUPAC Name: N-[(2S)-1-[(1R)-2-(1H-indole-2-carbonyl)-2,7-diazabicyclo[4.2.0]octan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
• SMILES: CC(C)(C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2C1CCCN2C(=O)c1cc2ccccc2[nH]1
• InChI: InChI=1S/C30H33N5O3/c1-30(2,3)26(33-27(36)22-15-18-9-4-6-11-20(18)31-22)29(38)35-17-25-24(35)13-8-14-34(25)28(37)23-16-19-10-5-7-12-21(19)32-23/h4-7,9-12,15-16,24-26,31-32H,8,13-14,17H2,1-3H3,(H,33,36)/t24?,25-,26-/m1/s1
• InChIKey: GPFJPGXCHIZHLF-KPRFIHOGSA-N
• XLogP: 4.31
• TPSA: 101.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1R)-2-(1H-indole-2-carbonyl)-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-(1H-indole-2-carbonyl)-2,7-diazabicyclo[4.2.0]octan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide (CID 70232292) is N-[(2S)-1-[(1R)-2-(1H-indole-2-carbonyl)-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-(1H-indole-2-carbonyl)-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-(1H-indole-2-carbonyl)-2,7-diazabicyclo[4.2.0]octan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide is CC(C)(C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2C1CCCN2C(=O)c1cc2ccccc2[nH]1.

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

The InChIKey is GPFJPGXCHIZHLF-KPRFIHOGSA-N. The full InChI is InChI=1S/C30H33N5O3/c1-30(2,3)26(33-27(36)22-15-18-9-4-6-11-20(18)31-22)29(38)35-17-25-24(35)13-8-14-34(25)28(37)23-16-19-10-5-7-12-21(19)32-23/h4-7,9-12,15-16,24-26,31-32H,8,13-14,17H2,1-3H3,(H,33,36)/t24?,25-,26-/m1/s1.

What are the key properties of N-[(2S)-1-[(1R)-2-(1H-indole-2-carbonyl)-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-(1H-indole-2-carbonyl)-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 511.63 g/mol, XLogP of 4.31, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(1R)-2-(1H-indole-2-carbonyl)-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 70232292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).