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

C30H24N4O3 — CID 71677753

IUPACN-[3-(1H-benzimidazol-2-yl)phenyl]-3-oxo-2-(2-phenoxyethyl)-1H-isoindole-4-carboxamide
SMILESO=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1cccc2c1C(=O)N(CCOc1ccccc1)C2
InChIInChI=1S/C30H24N4O3/c35-29(31-22-10-6-8-20(18-22)28-32-25-14-4-5-15-26(25)33-28)24-13-7-9-21-19-34(30(36)27(21)24)16-17-37-23-11-2-1-3-12-23/h1-15,18H,16-17,19H2,(H,31,35)(H,32,33)
InChIKeyRZIJVJHLQMSNTP-UHFFFAOYSA-N
MW488.55 g/mol
LogP5.52
Rot. Bonds7

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

N-[3-(1H-benzimidazol-2-yl)phenyl]-3-oxo-2-(2-phenoxyethyl)-1H-isoindole-4-carboxamide (PubChem CID 71677753) has the molecular formula C30H24N4O3 and a molecular weight of 488.55 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-yl)phenyl]-3-oxo-2-(2-phenoxyethyl)-1H-isoindole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(1H-benzimidazol-2-yl)phenyl]-3-oxo-2-(2-phenoxyethyl)-1H-isoindole-4-carboxamide
PubChem CID71677753
Molecular FormulaC30H24N4O3
Molecular Weight488.55 g/mol
Exact Mass488.18
IUPAC NameN-[3-(1H-benzimidazol-2-yl)phenyl]-3-oxo-2-(2-phenoxyethyl)-1H-isoindole-4-carboxamide
SMILESO=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1cccc2c1C(=O)N(CCOc1ccccc1)C2
InChIInChI=1S/C30H24N4O3/c35-29(31-22-10-6-8-20(18-22)28-32-25-14-4-5-15-26(25)33-28)24-13-7-9-21-19-34(30(36)27(21)24)16-17-37-23-11-2-1-3-12-23/h1-15,18H,16-17,19H2,(H,31,35)(H,32,33)
InChIKeyRZIJVJHLQMSNTP-UHFFFAOYSA-N
XLogP5.52
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.55
LogP ≤ 55.52
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]-3-oxo-2-(2-phenoxyethyl)-1H-isoindole-4-carboxamide?
The IUPAC name of N-[3-(1H-benzimidazol-2-yl)phenyl]-3-oxo-2-(2-phenoxyethyl)-1H-isoindole-4-carboxamide (CID 71677753) is N-[3-(1H-benzimidazol-2-yl)phenyl]-3-oxo-2-(2-phenoxyethyl)-1H-isoindole-4-carboxamide.
What is the SMILES notation for N-[3-(1H-benzimidazol-2-yl)phenyl]-3-oxo-2-(2-phenoxyethyl)-1H-isoindole-4-carboxamide?
The canonical SMILES for N-[3-(1H-benzimidazol-2-yl)phenyl]-3-oxo-2-(2-phenoxyethyl)-1H-isoindole-4-carboxamide is O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1cccc2c1C(=O)N(CCOc1ccccc1)C2.
What is the InChIKey of N-[3-(1H-benzimidazol-2-yl)phenyl]-3-oxo-2-(2-phenoxyethyl)-1H-isoindole-4-carboxamide?
The InChIKey is RZIJVJHLQMSNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O3/c35-29(31-22-10-6-8-20(18-22)28-32-25-14-4-5-15-26(25)33-28)24-13-7-9-21-19-34(30(36)27(21)24)16-17-37-23-11-2-1-3-12-23/h1-15,18H,16-17,19H2,(H,31,35)(H,32,33).
What are the key properties of N-[3-(1H-benzimidazol-2-yl)phenyl]-3-oxo-2-(2-phenoxyethyl)-1H-isoindole-4-carboxamide?
N-[3-(1H-benzimidazol-2-yl)phenyl]-3-oxo-2-(2-phenoxyethyl)-1H-isoindole-4-carboxamide has a molecular weight of 488.55 g/mol, XLogP of 5.52, 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]-3-oxo-2-(2-phenoxyethyl)-1H-isoindole-4-carboxamide is sourced from PubChem (CID 71677753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).