N-[2-oxo-5-phenyl-1-(2-pyridin-4-ylsulfanylethyl)-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide

C31H25N5O2S — CID 14800332

About N-[2-oxo-5-phenyl-1-(2-pyridin-4-ylsulfanylethyl)-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide

N-[2-oxo-5-phenyl-1-(2-pyridin-4-ylsulfanylethyl)-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide (PubChem CID 14800332) has the molecular formula C31H25N5O2S and a molecular weight of 531.64 g/mol. Its IUPAC name is N-[2-oxo-5-phenyl-1-(2-pyridin-4-ylsulfanylethyl)-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-oxo-5-phenyl-1-(2-pyridin-4-ylsulfanylethyl)-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide
• PubChem CID: 14800332
• Molecular Formula: C31H25N5O2S
• Molecular Weight: 531.64 g/mol
• Exact Mass: 531.17
• IUPAC Name: N-[2-oxo-5-phenyl-1-(2-pyridin-4-ylsulfanylethyl)-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide
• SMILES: O=C(NC1N=C(c2ccccc2)c2ccccc2N(CCSc2ccncc2)C1=O)c1cc2ccccc2[nH]1
• InChI: InChI=1S/C31H25N5O2S/c37-30(26-20-22-10-4-6-12-25(22)33-26)35-29-31(38)36(18-19-39-23-14-16-32-17-15-23)27-13-7-5-11-24(27)28(34-29)21-8-2-1-3-9-21/h1-17,20,29,33H,18-19H2,(H,35,37)
• InChIKey: GKKBWVAUKFBICU-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 90.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.64
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-5-phenyl-1-(2-pyridin-4-ylsulfanylethyl)-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide?

The IUPAC name of N-[2-oxo-5-phenyl-1-(2-pyridin-4-ylsulfanylethyl)-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide (CID 14800332) is N-[2-oxo-5-phenyl-1-(2-pyridin-4-ylsulfanylethyl)-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide.

What is the SMILES notation for N-[2-oxo-5-phenyl-1-(2-pyridin-4-ylsulfanylethyl)-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide?

The canonical SMILES for N-[2-oxo-5-phenyl-1-(2-pyridin-4-ylsulfanylethyl)-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide is O=C(NC1N=C(c2ccccc2)c2ccccc2N(CCSc2ccncc2)C1=O)c1cc2ccccc2[nH]1.

What is the InChIKey of N-[2-oxo-5-phenyl-1-(2-pyridin-4-ylsulfanylethyl)-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide?

The InChIKey is GKKBWVAUKFBICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N5O2S/c37-30(26-20-22-10-4-6-12-25(22)33-26)35-29-31(38)36(18-19-39-23-14-16-32-17-15-23)27-13-7-5-11-24(27)28(34-29)21-8-2-1-3-9-21/h1-17,20,29,33H,18-19H2,(H,35,37).

What are the key properties of N-[2-oxo-5-phenyl-1-(2-pyridin-4-ylsulfanylethyl)-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide?

N-[2-oxo-5-phenyl-1-(2-pyridin-4-ylsulfanylethyl)-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide has a molecular weight of 531.64 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-oxo-5-phenyl-1-(2-pyridin-4-ylsulfanylethyl)-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 14800332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).