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

C25H23N3O3 — CID 164617953

IUPAC2-(1-methylindol-3-yl)-4-(3,4,5-trimethoxyphenyl)-1H-benzimidazole
SMILESCOc1cc(-c2cccc3[nH]c(-c4cn(C)c5ccccc45)nc23)cc(OC)c1OC
InChIInChI=1S/C25H23N3O3/c1-28-14-18(17-8-5-6-11-20(17)28)25-26-19-10-7-9-16(23(19)27-25)15-12-21(29-2)24(31-4)22(13-15)30-3/h5-14H,1-4H3,(H,26,27)
InChIKeyKCMPMOJWMTVGGE-UHFFFAOYSA-N
MW413.48 g/mol
LogP5.41
Rot. Bonds5

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

2-(1-methylindol-3-yl)-4-(3,4,5-trimethoxyphenyl)-1H-benzimidazole (PubChem CID 164617953) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is 2-(1-methylindol-3-yl)-4-(3,4,5-trimethoxyphenyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-(1-methylindol-3-yl)-4-(3,4,5-trimethoxyphenyl)-1H-benzimidazole
PubChem CID164617953
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Name2-(1-methylindol-3-yl)-4-(3,4,5-trimethoxyphenyl)-1H-benzimidazole
SMILESCOc1cc(-c2cccc3[nH]c(-c4cn(C)c5ccccc45)nc23)cc(OC)c1OC
InChIInChI=1S/C25H23N3O3/c1-28-14-18(17-8-5-6-11-20(17)28)25-26-19-10-7-9-16(23(19)27-25)15-12-21(29-2)24(31-4)22(13-15)30-3/h5-14H,1-4H3,(H,26,27)
InChIKeyKCMPMOJWMTVGGE-UHFFFAOYSA-N
XLogP5.41
TPSA61.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.48
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylindol-3-yl)-4-(3,4,5-trimethoxyphenyl)-1H-benzimidazole?
The IUPAC name of 2-(1-methylindol-3-yl)-4-(3,4,5-trimethoxyphenyl)-1H-benzimidazole (CID 164617953) is 2-(1-methylindol-3-yl)-4-(3,4,5-trimethoxyphenyl)-1H-benzimidazole.
What is the SMILES notation for 2-(1-methylindol-3-yl)-4-(3,4,5-trimethoxyphenyl)-1H-benzimidazole?
The canonical SMILES for 2-(1-methylindol-3-yl)-4-(3,4,5-trimethoxyphenyl)-1H-benzimidazole is COc1cc(-c2cccc3[nH]c(-c4cn(C)c5ccccc45)nc23)cc(OC)c1OC.
What is the InChIKey of 2-(1-methylindol-3-yl)-4-(3,4,5-trimethoxyphenyl)-1H-benzimidazole?
The InChIKey is KCMPMOJWMTVGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-28-14-18(17-8-5-6-11-20(17)28)25-26-19-10-7-9-16(23(19)27-25)15-12-21(29-2)24(31-4)22(13-15)30-3/h5-14H,1-4H3,(H,26,27).
What are the key properties of 2-(1-methylindol-3-yl)-4-(3,4,5-trimethoxyphenyl)-1H-benzimidazole?
2-(1-methylindol-3-yl)-4-(3,4,5-trimethoxyphenyl)-1H-benzimidazole has a molecular weight of 413.48 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylindol-3-yl)-4-(3,4,5-trimethoxyphenyl)-1H-benzimidazole is sourced from PubChem (CID 164617953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).