N-[3-(1H-benzimidazol-2-yl)phenyl]-2-[2-(2-methoxyphenyl)ethyl]-3-oxo-1H-isoindole-4-carboxamide

C31H26N4O3 — CID 71729982

IUPACN-[3-(1H-benzimidazol-2-yl)phenyl]-2-[2-(2-methoxyphenyl)ethyl]-3-oxo-1H-isoindole-4-carboxamide
SMILESCOc1ccccc1CCN1Cc2cccc(C(=O)Nc3cccc(-c4nc5ccccc5[nH]4)c3)c2C1=O
InChIInChI=1S/C31H26N4O3/c1-38-27-15-5-2-8-20(27)16-17-35-19-22-10-7-12-24(28(22)31(35)37)30(36)32-23-11-6-9-21(18-23)29-33-25-13-3-4-14-26(25)34-29/h2-15,18H,16-17,19H2,1H3,(H,32,36)(H,33,34)
InChIKeyIOHLTBTVWMROAD-UHFFFAOYSA-N
MW502.57 g/mol
LogP5.69
Rot. Bonds7

About N-[3-(1H-benzimidazol-2-yl)phenyl]-2-[2-(2-methoxyphenyl)ethyl]-3-oxo-1H-isoindole-4-carboxamide

N-[3-(1H-benzimidazol-2-yl)phenyl]-2-[2-(2-methoxyphenyl)ethyl]-3-oxo-1H-isoindole-4-carboxamide (PubChem CID 71729982) has the molecular formula C31H26N4O3 and a molecular weight of 502.57 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-yl)phenyl]-2-[2-(2-methoxyphenyl)ethyl]-3-oxo-1H-isoindole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(1H-benzimidazol-2-yl)phenyl]-2-[2-(2-methoxyphenyl)ethyl]-3-oxo-1H-isoindole-4-carboxamide
PubChem CID71729982
Molecular FormulaC31H26N4O3
Molecular Weight502.57 g/mol
Exact Mass502.20
IUPAC NameN-[3-(1H-benzimidazol-2-yl)phenyl]-2-[2-(2-methoxyphenyl)ethyl]-3-oxo-1H-isoindole-4-carboxamide
SMILESCOc1ccccc1CCN1Cc2cccc(C(=O)Nc3cccc(-c4nc5ccccc5[nH]4)c3)c2C1=O
InChIInChI=1S/C31H26N4O3/c1-38-27-15-5-2-8-20(27)16-17-35-19-22-10-7-12-24(28(22)31(35)37)30(36)32-23-11-6-9-21(18-23)29-33-25-13-3-4-14-26(25)34-29/h2-15,18H,16-17,19H2,1H3,(H,32,36)(H,33,34)
InChIKeyIOHLTBTVWMROAD-UHFFFAOYSA-N
XLogP5.69
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.57
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-benzimidazol-2-yl)phenyl]-2-[2-(2-methoxyphenyl)ethyl]-3-oxo-1H-isoindole-4-carboxamide?
The IUPAC name of N-[3-(1H-benzimidazol-2-yl)phenyl]-2-[2-(2-methoxyphenyl)ethyl]-3-oxo-1H-isoindole-4-carboxamide (CID 71729982) is N-[3-(1H-benzimidazol-2-yl)phenyl]-2-[2-(2-methoxyphenyl)ethyl]-3-oxo-1H-isoindole-4-carboxamide.
What is the SMILES notation for N-[3-(1H-benzimidazol-2-yl)phenyl]-2-[2-(2-methoxyphenyl)ethyl]-3-oxo-1H-isoindole-4-carboxamide?
The canonical SMILES for N-[3-(1H-benzimidazol-2-yl)phenyl]-2-[2-(2-methoxyphenyl)ethyl]-3-oxo-1H-isoindole-4-carboxamide is COc1ccccc1CCN1Cc2cccc(C(=O)Nc3cccc(-c4nc5ccccc5[nH]4)c3)c2C1=O.
What is the InChIKey of N-[3-(1H-benzimidazol-2-yl)phenyl]-2-[2-(2-methoxyphenyl)ethyl]-3-oxo-1H-isoindole-4-carboxamide?
The InChIKey is IOHLTBTVWMROAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O3/c1-38-27-15-5-2-8-20(27)16-17-35-19-22-10-7-12-24(28(22)31(35)37)30(36)32-23-11-6-9-21(18-23)29-33-25-13-3-4-14-26(25)34-29/h2-15,18H,16-17,19H2,1H3,(H,32,36)(H,33,34).
What are the key properties of N-[3-(1H-benzimidazol-2-yl)phenyl]-2-[2-(2-methoxyphenyl)ethyl]-3-oxo-1H-isoindole-4-carboxamide?
N-[3-(1H-benzimidazol-2-yl)phenyl]-2-[2-(2-methoxyphenyl)ethyl]-3-oxo-1H-isoindole-4-carboxamide has a molecular weight of 502.57 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-benzimidazol-2-yl)phenyl]-2-[2-(2-methoxyphenyl)ethyl]-3-oxo-1H-isoindole-4-carboxamide is sourced from PubChem (CID 71729982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).