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

C31H39N7O5S — CID 44624972

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

N-[(2R)-3,3-dimethyl-1-[(1S,4S)-5-[5-(4-methylsulfonylpiperazin-1-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-1H-indole-2-carboxamide (PubChem CID 44624972) has the molecular formula C31H39N7O5S and a molecular weight of 621.76 g/mol. Its IUPAC name is N-[(2R)-3,3-dimethyl-1-[(1S,4S)-5-[5-(4-methylsulfonylpiperazin-1-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-3,3-dimethyl-1-[(1S,4S)-5-[5-(4-methylsulfonylpiperazin-1-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-1H-indole-2-carboxamide
• PubChem CID: 44624972
• Molecular Formula: C31H39N7O5S
• Molecular Weight: 621.76 g/mol
• Exact Mass: 621.27
• IUPAC Name: N-[(2R)-3,3-dimethyl-1-[(1S,4S)-5-[5-(4-methylsulfonylpiperazin-1-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-1H-indole-2-carboxamide
• SMILES: CC(C)(C)[C@@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)cn1
• InChI: InChI=1S/C31H39N7O5S/c1-31(2,3)27(34-28(39)26-15-20-7-5-6-8-24(20)33-26)30(41)38-19-22-16-23(38)18-37(22)29(40)25-10-9-21(17-32-25)35-11-13-36(14-12-35)44(4,42)43/h5-10,15,17,22-23,27,33H,11-14,16,18-19H2,1-4H3,(H,34,39)/t22-,23-,27-/m0/s1
• InChIKey: NXBXMHQHQBVESM-WCYRKSIYSA-N
• XLogP: 1.91
• TPSA: 139.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.76
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(2R)-3,3-dimethyl-1-[(1S,4S)-5-[5-(4-methylsulfonylpiperazin-1-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-1H-indole-2-carboxamide (CID 44624972) is N-[(2R)-3,3-dimethyl-1-[(1S,4S)-5-[5-(4-methylsulfonylpiperazin-1-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-1H-indole-2-carboxamide.

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

The canonical SMILES for N-[(2R)-3,3-dimethyl-1-[(1S,4S)-5-[5-(4-methylsulfonylpiperazin-1-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-1H-indole-2-carboxamide is CC(C)(C)[C@@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)cn1.

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

The InChIKey is NXBXMHQHQBVESM-WCYRKSIYSA-N. The full InChI is InChI=1S/C31H39N7O5S/c1-31(2,3)27(34-28(39)26-15-20-7-5-6-8-24(20)33-26)30(41)38-19-22-16-23(38)18-37(22)29(40)25-10-9-21(17-32-25)35-11-13-36(14-12-35)44(4,42)43/h5-10,15,17,22-23,27,33H,11-14,16,18-19H2,1-4H3,(H,34,39)/t22-,23-,27-/m0/s1.

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

N-[(2R)-3,3-dimethyl-1-[(1S,4S)-5-[5-(4-methylsulfonylpiperazin-1-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 621.76 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3,3-dimethyl-1-[(1S,4S)-5-[5-(4-methylsulfonylpiperazin-1-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 44624972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).