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

C31H25N5O2S — CID 14800332

IUPACN-[2-oxo-5-phenyl-1-(2-pyridin-4-ylsulfanylethyl)-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide
SMILESO=C(NC1N=C(c2ccccc2)c2ccccc2N(CCSc2ccncc2)C1=O)c1cc2ccccc2[nH]1
InChIInChI=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)
InChIKeyGKKBWVAUKFBICU-UHFFFAOYSA-N
MW531.64 g/mol
LogP5.30
Rot. Bonds7

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 NameN-[2-oxo-5-phenyl-1-(2-pyridin-4-ylsulfanylethyl)-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide
PubChem CID14800332
Molecular FormulaC31H25N5O2S
Molecular Weight531.64 g/mol
Exact Mass531.17
IUPAC NameN-[2-oxo-5-phenyl-1-(2-pyridin-4-ylsulfanylethyl)-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide
SMILESO=C(NC1N=C(c2ccccc2)c2ccccc2N(CCSc2ccncc2)C1=O)c1cc2ccccc2[nH]1
InChIInChI=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)
InChIKeyGKKBWVAUKFBICU-UHFFFAOYSA-N
XLogP5.30
TPSA90.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.64
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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).