1-[3-(1H-indol-3-ylmethoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide

C29H23N5O2 — CID 11178953

IUPAC1-[3-(1H-indol-3-ylmethoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide
SMILESO=C(NCc1cccnc1)c1ccc2c(c1)ncn2-c1cccc(OCc2c[nH]c3ccccc23)c1
InChIInChI=1S/C29H23N5O2/c35-29(32-16-20-5-4-12-30-15-20)21-10-11-28-27(13-21)33-19-34(28)23-6-3-7-24(14-23)36-18-22-17-31-26-9-2-1-8-25(22)26/h1-15,17,19,31H,16,18H2,(H,32,35)
InChIKeyRLGYAOWVMXAHKE-UHFFFAOYSA-N
MW473.54 g/mol
LogP5.41
Rot. Bonds7

About 1-[3-(1H-indol-3-ylmethoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide

1-[3-(1H-indol-3-ylmethoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 11178953) has the molecular formula C29H23N5O2 and a molecular weight of 473.54 g/mol. Its IUPAC name is 1-[3-(1H-indol-3-ylmethoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(1H-indol-3-ylmethoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide
PubChem CID11178953
Molecular FormulaC29H23N5O2
Molecular Weight473.54 g/mol
Exact Mass473.19
IUPAC Name1-[3-(1H-indol-3-ylmethoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide
SMILESO=C(NCc1cccnc1)c1ccc2c(c1)ncn2-c1cccc(OCc2c[nH]c3ccccc23)c1
InChIInChI=1S/C29H23N5O2/c35-29(32-16-20-5-4-12-30-15-20)21-10-11-28-27(13-21)33-19-34(28)23-6-3-7-24(14-23)36-18-22-17-31-26-9-2-1-8-25(22)26/h1-15,17,19,31H,16,18H2,(H,32,35)
InChIKeyRLGYAOWVMXAHKE-UHFFFAOYSA-N
XLogP5.41
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.54
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-indol-3-ylmethoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide?
The IUPAC name of 1-[3-(1H-indol-3-ylmethoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide (CID 11178953) is 1-[3-(1H-indol-3-ylmethoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[3-(1H-indol-3-ylmethoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide?
The canonical SMILES for 1-[3-(1H-indol-3-ylmethoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide is O=C(NCc1cccnc1)c1ccc2c(c1)ncn2-c1cccc(OCc2c[nH]c3ccccc23)c1.
What is the InChIKey of 1-[3-(1H-indol-3-ylmethoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide?
The InChIKey is RLGYAOWVMXAHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N5O2/c35-29(32-16-20-5-4-12-30-15-20)21-10-11-28-27(13-21)33-19-34(28)23-6-3-7-24(14-23)36-18-22-17-31-26-9-2-1-8-25(22)26/h1-15,17,19,31H,16,18H2,(H,32,35).
What are the key properties of 1-[3-(1H-indol-3-ylmethoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide?
1-[3-(1H-indol-3-ylmethoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 473.54 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-indol-3-ylmethoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 11178953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).