(3S)-2-(3H-benzimidazol-5-yl)-3-(3,4-dimethoxyphenyl)-3H-isoindol-1-one

C23H19N3O3 — CID 58229079

IUPAC(3S)-2-(3H-benzimidazol-5-yl)-3-(3,4-dimethoxyphenyl)-3H-isoindol-1-one
SMILESCOc1ccc([C@H]2c3ccccc3C(=O)N2c2ccc3nc[nH]c3c2)cc1OC
InChIInChI=1S/C23H19N3O3/c1-28-20-10-7-14(11-21(20)29-2)22-16-5-3-4-6-17(16)23(27)26(22)15-8-9-18-19(12-15)25-13-24-18/h3-13,22H,1-2H3,(H,24,25)/t22-/m0/s1
InChIKeyICKMOIBSQQCIKY-QFIPXVFZSA-N
MW385.42 g/mol
LogP4.33
Rot. Bonds4

About (3S)-2-(3H-benzimidazol-5-yl)-3-(3,4-dimethoxyphenyl)-3H-isoindol-1-one

(3S)-2-(3H-benzimidazol-5-yl)-3-(3,4-dimethoxyphenyl)-3H-isoindol-1-one (PubChem CID 58229079) has the molecular formula C23H19N3O3 and a molecular weight of 385.42 g/mol. Its IUPAC name is (3S)-2-(3H-benzimidazol-5-yl)-3-(3,4-dimethoxyphenyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name(3S)-2-(3H-benzimidazol-5-yl)-3-(3,4-dimethoxyphenyl)-3H-isoindol-1-one
PubChem CID58229079
Molecular FormulaC23H19N3O3
Molecular Weight385.42 g/mol
Exact Mass385.14
IUPAC Name(3S)-2-(3H-benzimidazol-5-yl)-3-(3,4-dimethoxyphenyl)-3H-isoindol-1-one
SMILESCOc1ccc([C@H]2c3ccccc3C(=O)N2c2ccc3nc[nH]c3c2)cc1OC
InChIInChI=1S/C23H19N3O3/c1-28-20-10-7-14(11-21(20)29-2)22-16-5-3-4-6-17(16)23(27)26(22)15-8-9-18-19(12-15)25-13-24-18/h3-13,22H,1-2H3,(H,24,25)/t22-/m0/s1
InChIKeyICKMOIBSQQCIKY-QFIPXVFZSA-N
XLogP4.33
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-(3H-benzimidazol-5-yl)-3-(3,4-dimethoxyphenyl)-3H-isoindol-1-one?
The IUPAC name of (3S)-2-(3H-benzimidazol-5-yl)-3-(3,4-dimethoxyphenyl)-3H-isoindol-1-one (CID 58229079) is (3S)-2-(3H-benzimidazol-5-yl)-3-(3,4-dimethoxyphenyl)-3H-isoindol-1-one.
What is the SMILES notation for (3S)-2-(3H-benzimidazol-5-yl)-3-(3,4-dimethoxyphenyl)-3H-isoindol-1-one?
The canonical SMILES for (3S)-2-(3H-benzimidazol-5-yl)-3-(3,4-dimethoxyphenyl)-3H-isoindol-1-one is COc1ccc([C@H]2c3ccccc3C(=O)N2c2ccc3nc[nH]c3c2)cc1OC.
What is the InChIKey of (3S)-2-(3H-benzimidazol-5-yl)-3-(3,4-dimethoxyphenyl)-3H-isoindol-1-one?
The InChIKey is ICKMOIBSQQCIKY-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H19N3O3/c1-28-20-10-7-14(11-21(20)29-2)22-16-5-3-4-6-17(16)23(27)26(22)15-8-9-18-19(12-15)25-13-24-18/h3-13,22H,1-2H3,(H,24,25)/t22-/m0/s1.
What are the key properties of (3S)-2-(3H-benzimidazol-5-yl)-3-(3,4-dimethoxyphenyl)-3H-isoindol-1-one?
(3S)-2-(3H-benzimidazol-5-yl)-3-(3,4-dimethoxyphenyl)-3H-isoindol-1-one has a molecular weight of 385.42 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(3H-benzimidazol-5-yl)-3-(3,4-dimethoxyphenyl)-3H-isoindol-1-one is sourced from PubChem (CID 58229079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).