2-(1H-indol-5-yl)-4-(3,4,5-trimethoxyphenyl)-1H-benzimidazole

C24H21N3O3 — CID 118507065

IUPAC2-(1H-indol-5-yl)-4-(3,4,5-trimethoxyphenyl)-1H-benzimidazole
SMILESCOc1cc(-c2cccc3[nH]c(-c4ccc5[nH]ccc5c4)nc23)cc(OC)c1OC
InChIInChI=1S/C24H21N3O3/c1-28-20-12-16(13-21(29-2)23(20)30-3)17-5-4-6-19-22(17)27-24(26-19)15-7-8-18-14(11-15)9-10-25-18/h4-13,25H,1-3H3,(H,26,27)
InChIKeyJYJCYZYNGDZLGI-UHFFFAOYSA-N
MW399.45 g/mol
LogP5.40
Rot. Bonds5

About 2-(1H-indol-5-yl)-4-(3,4,5-trimethoxyphenyl)-1H-benzimidazole

2-(1H-indol-5-yl)-4-(3,4,5-trimethoxyphenyl)-1H-benzimidazole (PubChem CID 118507065) has the molecular formula C24H21N3O3 and a molecular weight of 399.45 g/mol. Its IUPAC name is 2-(1H-indol-5-yl)-4-(3,4,5-trimethoxyphenyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-(1H-indol-5-yl)-4-(3,4,5-trimethoxyphenyl)-1H-benzimidazole
PubChem CID118507065
Molecular FormulaC24H21N3O3
Molecular Weight399.45 g/mol
Exact Mass399.16
IUPAC Name2-(1H-indol-5-yl)-4-(3,4,5-trimethoxyphenyl)-1H-benzimidazole
SMILESCOc1cc(-c2cccc3[nH]c(-c4ccc5[nH]ccc5c4)nc23)cc(OC)c1OC
InChIInChI=1S/C24H21N3O3/c1-28-20-12-16(13-21(29-2)23(20)30-3)17-5-4-6-19-22(17)27-24(26-19)15-7-8-18-14(11-15)9-10-25-18/h4-13,25H,1-3H3,(H,26,27)
InChIKeyJYJCYZYNGDZLGI-UHFFFAOYSA-N
XLogP5.40
TPSA72.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.45
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-5-yl)-4-(3,4,5-trimethoxyphenyl)-1H-benzimidazole?
The IUPAC name of 2-(1H-indol-5-yl)-4-(3,4,5-trimethoxyphenyl)-1H-benzimidazole (CID 118507065) is 2-(1H-indol-5-yl)-4-(3,4,5-trimethoxyphenyl)-1H-benzimidazole.
What is the SMILES notation for 2-(1H-indol-5-yl)-4-(3,4,5-trimethoxyphenyl)-1H-benzimidazole?
The canonical SMILES for 2-(1H-indol-5-yl)-4-(3,4,5-trimethoxyphenyl)-1H-benzimidazole is COc1cc(-c2cccc3[nH]c(-c4ccc5[nH]ccc5c4)nc23)cc(OC)c1OC.
What is the InChIKey of 2-(1H-indol-5-yl)-4-(3,4,5-trimethoxyphenyl)-1H-benzimidazole?
The InChIKey is JYJCYZYNGDZLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3/c1-28-20-12-16(13-21(29-2)23(20)30-3)17-5-4-6-19-22(17)27-24(26-19)15-7-8-18-14(11-15)9-10-25-18/h4-13,25H,1-3H3,(H,26,27).
What are the key properties of 2-(1H-indol-5-yl)-4-(3,4,5-trimethoxyphenyl)-1H-benzimidazole?
2-(1H-indol-5-yl)-4-(3,4,5-trimethoxyphenyl)-1H-benzimidazole has a molecular weight of 399.45 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-5-yl)-4-(3,4,5-trimethoxyphenyl)-1H-benzimidazole is sourced from PubChem (CID 118507065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).