2-ethoxy-N-[2-(1H-indol-3-yl)ethyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide

C34H30N8O2 — CID 162648942

IUPAC2-ethoxy-N-[2-(1H-indol-3-yl)ethyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide
SMILESCCOc1nc2cccc(C(=O)NCCc3c[nH]c4ccccc34)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C34H30N8O2/c1-2-44-34-37-30-13-7-11-28(33(43)35-19-18-24-20-36-29-12-6-5-9-26(24)29)31(30)42(34)21-22-14-16-23(17-15-22)25-8-3-4-10-27(25)32-38-40-41-39-32/h3-17,20,36H,2,18-19,21H2,1H3,(H,35,43)(H,38,39,40,41)
InChIKeyOKBHCOQIBOUBOQ-UHFFFAOYSA-N
MW582.67 g/mol
LogP5.78
Rot. Bonds10

About 2-ethoxy-N-[2-(1H-indol-3-yl)ethyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide

2-ethoxy-N-[2-(1H-indol-3-yl)ethyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide (PubChem CID 162648942) has the molecular formula C34H30N8O2 and a molecular weight of 582.67 g/mol. Its IUPAC name is 2-ethoxy-N-[2-(1H-indol-3-yl)ethyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-ethoxy-N-[2-(1H-indol-3-yl)ethyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide
PubChem CID162648942
Molecular FormulaC34H30N8O2
Molecular Weight582.67 g/mol
Exact Mass582.25
IUPAC Name2-ethoxy-N-[2-(1H-indol-3-yl)ethyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide
SMILESCCOc1nc2cccc(C(=O)NCCc3c[nH]c4ccccc34)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C34H30N8O2/c1-2-44-34-37-30-13-7-11-28(33(43)35-19-18-24-20-36-29-12-6-5-9-26(24)29)31(30)42(34)21-22-14-16-23(17-15-22)25-8-3-4-10-27(25)32-38-40-41-39-32/h3-17,20,36H,2,18-19,21H2,1H3,(H,35,43)(H,38,39,40,41)
InChIKeyOKBHCOQIBOUBOQ-UHFFFAOYSA-N
XLogP5.78
TPSA126.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.67
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[2-(1H-indol-3-yl)ethyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide?
The IUPAC name of 2-ethoxy-N-[2-(1H-indol-3-yl)ethyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide (CID 162648942) is 2-ethoxy-N-[2-(1H-indol-3-yl)ethyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide.
What is the SMILES notation for 2-ethoxy-N-[2-(1H-indol-3-yl)ethyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide?
The canonical SMILES for 2-ethoxy-N-[2-(1H-indol-3-yl)ethyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide is CCOc1nc2cccc(C(=O)NCCc3c[nH]c4ccccc34)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-ethoxy-N-[2-(1H-indol-3-yl)ethyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide?
The InChIKey is OKBHCOQIBOUBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N8O2/c1-2-44-34-37-30-13-7-11-28(33(43)35-19-18-24-20-36-29-12-6-5-9-26(24)29)31(30)42(34)21-22-14-16-23(17-15-22)25-8-3-4-10-27(25)32-38-40-41-39-32/h3-17,20,36H,2,18-19,21H2,1H3,(H,35,43)(H,38,39,40,41).
What are the key properties of 2-ethoxy-N-[2-(1H-indol-3-yl)ethyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide?
2-ethoxy-N-[2-(1H-indol-3-yl)ethyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide has a molecular weight of 582.67 g/mol, XLogP of 5.78, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[2-(1H-indol-3-yl)ethyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide is sourced from PubChem (CID 162648942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).