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

C27H28Cl2N4O3 — CID 134247230

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

N-[1-[(1S,4S)-5-(2,5-dichlorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide (PubChem CID 134247230) has the molecular formula C27H28Cl2N4O3 and a molecular weight of 527.45 g/mol. Its IUPAC name is N-[1-[(1S,4S)-5-(2,5-dichlorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(1S,4S)-5-(2,5-dichlorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
• PubChem CID: 134247230
• Molecular Formula: C27H28Cl2N4O3
• Molecular Weight: 527.45 g/mol
• Exact Mass: 526.15
• IUPAC Name: N-[1-[(1S,4S)-5-(2,5-dichlorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
• SMILES: CC(C)(C)C(NC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C27H28Cl2N4O3/c1-27(2,3)23(31-24(34)22-10-15-6-4-5-7-21(15)30-22)26(36)33-14-17-12-18(33)13-32(17)25(35)19-11-16(28)8-9-20(19)29/h4-11,17-18,23,30H,12-14H2,1-3H3,(H,31,34)/t17-,18-,23?/m0/s1
• InChIKey: CVEAETHBQXWYDI-JOHXPNBHSA-N
• XLogP: 4.74
• TPSA: 85.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.45
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[1-[(1S,4S)-5-(2,5-dichlorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide (CID 134247230) is N-[1-[(1S,4S)-5-(2,5-dichlorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide.

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

The canonical SMILES for N-[1-[(1S,4S)-5-(2,5-dichlorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide is CC(C)(C)C(NC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1cc(Cl)ccc1Cl.

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

The InChIKey is CVEAETHBQXWYDI-JOHXPNBHSA-N. The full InChI is InChI=1S/C27H28Cl2N4O3/c1-27(2,3)23(31-24(34)22-10-15-6-4-5-7-21(15)30-22)26(36)33-14-17-12-18(33)13-32(17)25(35)19-11-16(28)8-9-20(19)29/h4-11,17-18,23,30H,12-14H2,1-3H3,(H,31,34)/t17-,18-,23?/m0/s1.

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

N-[1-[(1S,4S)-5-(2,5-dichlorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 527.45 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(1S,4S)-5-(2,5-dichlorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 134247230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).