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

C29H30N4O3S — CID 44624897

About N-[(2S)-1-[(1S,4S)-5-(1-benzothiophene-2-carbonyl)-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)-5-(1-benzothiophene-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide (PubChem CID 44624897) has the molecular formula C29H30N4O3S and a molecular weight of 514.65 g/mol. Its IUPAC name is N-[(2S)-1-[(1S,4S)-5-(1-benzothiophene-2-carbonyl)-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)-5-(1-benzothiophene-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
• PubChem CID: 44624897
• Molecular Formula: C29H30N4O3S
• Molecular Weight: 514.65 g/mol
• Exact Mass: 514.20
• IUPAC Name: N-[(2S)-1-[(1S,4S)-5-(1-benzothiophene-2-carbonyl)-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@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1cc2ccccc2s1
• InChI: InChI=1S/C29H30N4O3S/c1-29(2,3)25(31-26(34)22-12-17-8-4-6-10-21(17)30-22)28(36)33-16-19-14-20(33)15-32(19)27(35)24-13-18-9-5-7-11-23(18)37-24/h4-13,19-20,25,30H,14-16H2,1-3H3,(H,31,34)/t19-,20-,25+/m0/s1
• InChIKey: WGVITGILBJUMTQ-ZYLNGJIFSA-N
• XLogP: 4.65
• TPSA: 85.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.65
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1S,4S)-5-(1-benzothiophene-2-carbonyl)-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)-5-(1-benzothiophene-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide (CID 44624897) is N-[(2S)-1-[(1S,4S)-5-(1-benzothiophene-2-carbonyl)-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)-5-(1-benzothiophene-2-carbonyl)-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)-5-(1-benzothiophene-2-carbonyl)-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@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1cc2ccccc2s1.

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

The InChIKey is WGVITGILBJUMTQ-ZYLNGJIFSA-N. The full InChI is InChI=1S/C29H30N4O3S/c1-29(2,3)25(31-26(34)22-12-17-8-4-6-10-21(17)30-22)28(36)33-16-19-14-20(33)15-32(19)27(35)24-13-18-9-5-7-11-23(18)37-24/h4-13,19-20,25,30H,14-16H2,1-3H3,(H,31,34)/t19-,20-,25+/m0/s1.

What are the key properties of N-[(2S)-1-[(1S,4S)-5-(1-benzothiophene-2-carbonyl)-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)-5-(1-benzothiophene-2-carbonyl)-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 514.65 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(1S,4S)-5-(1-benzothiophene-2-carbonyl)-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 44624897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).