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

C29H33ClN4O3 — CID 143931473

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

N-[(2S)-1-[(1S,4S,7R)-5-(2-chloro-4-methylbenzoyl)-7-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide (PubChem CID 143931473) has the molecular formula C29H33ClN4O3 and a molecular weight of 521.06 g/mol. Its IUPAC name is N-[(2S)-1-[(1S,4S,7R)-5-(2-chloro-4-methylbenzoyl)-7-methyl-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-[(2S)-1-[(1S,4S,7R)-5-(2-chloro-4-methylbenzoyl)-7-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
• PubChem CID: 143931473
• Molecular Formula: C29H33ClN4O3
• Molecular Weight: 521.06 g/mol
• Exact Mass: 520.22
• IUPAC Name: N-[(2S)-1-[(1S,4S,7R)-5-(2-chloro-4-methylbenzoyl)-7-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
• SMILES: Cc1ccc(C(=O)N2C[C@@H]3[C@H](C)[C@H]2CN3C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)C(C)(C)C)c(Cl)c1
• InChI: InChI=1S/C29H33ClN4O3/c1-16-10-11-19(20(30)12-16)27(36)33-14-24-17(2)23(33)15-34(24)28(37)25(29(3,4)5)32-26(35)22-13-18-8-6-7-9-21(18)31-22/h6-13,17,23-25,31H,14-15H2,1-5H3,(H,32,35)/t17-,23-,24-,25-/m1/s1
• InChIKey: SVJPKCGJLWYJNZ-LRGWBYFTSA-N
• XLogP: 4.65
• 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	521.06
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1S,4S,7R)-5-(2-chloro-4-methylbenzoyl)-7-methyl-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-[(2S)-1-[(1S,4S,7R)-5-(2-chloro-4-methylbenzoyl)-7-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide (CID 143931473) is N-[(2S)-1-[(1S,4S,7R)-5-(2-chloro-4-methylbenzoyl)-7-methyl-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-[(2S)-1-[(1S,4S,7R)-5-(2-chloro-4-methylbenzoyl)-7-methyl-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-[(2S)-1-[(1S,4S,7R)-5-(2-chloro-4-methylbenzoyl)-7-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide is Cc1ccc(C(=O)N2C[C@@H]3[C@H](C)[C@H]2CN3C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)C(C)(C)C)c(Cl)c1.

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

The InChIKey is SVJPKCGJLWYJNZ-LRGWBYFTSA-N. The full InChI is InChI=1S/C29H33ClN4O3/c1-16-10-11-19(20(30)12-16)27(36)33-14-24-17(2)23(33)15-34(24)28(37)25(29(3,4)5)32-26(35)22-13-18-8-6-7-9-21(18)31-22/h6-13,17,23-25,31H,14-15H2,1-5H3,(H,32,35)/t17-,23-,24-,25-/m1/s1.

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

N-[(2S)-1-[(1S,4S,7R)-5-(2-chloro-4-methylbenzoyl)-7-methyl-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 521.06 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(1S,4S,7R)-5-(2-chloro-4-methylbenzoyl)-7-methyl-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 143931473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).