3-(6-methoxy-1H-benzimidazol-2-yl)-1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indole

C28H24N4O4 — CID 155806851

IUPAC3-(6-methoxy-1H-benzimidazol-2-yl)-1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indole
SMILESCOc1ccc2nc(-c3cc4c([nH]c5ccccc54)c(-c4cc(OC)c(OC)c(OC)c4)n3)[nH]c2c1
InChIInChI=1S/C28H24N4O4/c1-33-16-9-10-20-21(13-16)32-28(31-20)22-14-18-17-7-5-6-8-19(17)29-26(18)25(30-22)15-11-23(34-2)27(36-4)24(12-15)35-3/h5-14,29H,1-4H3,(H,31,32)
InChIKeyUTODIUQVHSLVCN-UHFFFAOYSA-N
MW480.52 g/mol
LogP5.96
Rot. Bonds6

About 3-(6-methoxy-1H-benzimidazol-2-yl)-1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indole

3-(6-methoxy-1H-benzimidazol-2-yl)-1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indole (PubChem CID 155806851) has the molecular formula C28H24N4O4 and a molecular weight of 480.52 g/mol. Its IUPAC name is 3-(6-methoxy-1H-benzimidazol-2-yl)-1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name3-(6-methoxy-1H-benzimidazol-2-yl)-1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indole
PubChem CID155806851
Molecular FormulaC28H24N4O4
Molecular Weight480.52 g/mol
Exact Mass480.18
IUPAC Name3-(6-methoxy-1H-benzimidazol-2-yl)-1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indole
SMILESCOc1ccc2nc(-c3cc4c([nH]c5ccccc54)c(-c4cc(OC)c(OC)c(OC)c4)n3)[nH]c2c1
InChIInChI=1S/C28H24N4O4/c1-33-16-9-10-20-21(13-16)32-28(31-20)22-14-18-17-7-5-6-8-19(17)29-26(18)25(30-22)15-11-23(34-2)27(36-4)24(12-15)35-3/h5-14,29H,1-4H3,(H,31,32)
InChIKeyUTODIUQVHSLVCN-UHFFFAOYSA-N
XLogP5.96
TPSA94.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.52
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-1H-benzimidazol-2-yl)-1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indole?
The IUPAC name of 3-(6-methoxy-1H-benzimidazol-2-yl)-1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indole (CID 155806851) is 3-(6-methoxy-1H-benzimidazol-2-yl)-1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indole.
What is the SMILES notation for 3-(6-methoxy-1H-benzimidazol-2-yl)-1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indole?
The canonical SMILES for 3-(6-methoxy-1H-benzimidazol-2-yl)-1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indole is COc1ccc2nc(-c3cc4c([nH]c5ccccc54)c(-c4cc(OC)c(OC)c(OC)c4)n3)[nH]c2c1.
What is the InChIKey of 3-(6-methoxy-1H-benzimidazol-2-yl)-1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indole?
The InChIKey is UTODIUQVHSLVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O4/c1-33-16-9-10-20-21(13-16)32-28(31-20)22-14-18-17-7-5-6-8-19(17)29-26(18)25(30-22)15-11-23(34-2)27(36-4)24(12-15)35-3/h5-14,29H,1-4H3,(H,31,32).
What are the key properties of 3-(6-methoxy-1H-benzimidazol-2-yl)-1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indole?
3-(6-methoxy-1H-benzimidazol-2-yl)-1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indole has a molecular weight of 480.52 g/mol, XLogP of 5.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-1H-benzimidazol-2-yl)-1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indole is sourced from PubChem (CID 155806851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).