3-chloro-N-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-2H-pyrrol-5-yl]-4-methoxybenzamide

C21H19ClN4O2 — CID 164966598

IUPAC3-chloro-N-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-2H-pyrrol-5-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC2=NCC(c3nc4cc(C)c(C)cc4[nH]3)=C2)cc1Cl
InChIInChI=1S/C21H19ClN4O2/c1-11-6-16-17(7-12(11)2)25-20(24-16)14-9-19(23-10-14)26-21(27)13-4-5-18(28-3)15(22)8-13/h4-9H,10H2,1-3H3,(H,24,25)(H,23,26,27)
InChIKeyCOHKIMXXKQXIRG-UHFFFAOYSA-N
MW394.86 g/mol
LogP4.07
Rot. Bonds3

About 3-chloro-N-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-2H-pyrrol-5-yl]-4-methoxybenzamide

3-chloro-N-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-2H-pyrrol-5-yl]-4-methoxybenzamide (PubChem CID 164966598) has the molecular formula C21H19ClN4O2 and a molecular weight of 394.86 g/mol. Its IUPAC name is 3-chloro-N-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-2H-pyrrol-5-yl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-2H-pyrrol-5-yl]-4-methoxybenzamide
PubChem CID164966598
Molecular FormulaC21H19ClN4O2
Molecular Weight394.86 g/mol
Exact Mass394.12
IUPAC Name3-chloro-N-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-2H-pyrrol-5-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC2=NCC(c3nc4cc(C)c(C)cc4[nH]3)=C2)cc1Cl
InChIInChI=1S/C21H19ClN4O2/c1-11-6-16-17(7-12(11)2)25-20(24-16)14-9-19(23-10-14)26-21(27)13-4-5-18(28-3)15(22)8-13/h4-9H,10H2,1-3H3,(H,24,25)(H,23,26,27)
InChIKeyCOHKIMXXKQXIRG-UHFFFAOYSA-N
XLogP4.07
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-methoxy-N-[3-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-2H-pyrrol-5-yl]benzamide
CID 164975208
3-chloro-N-[5-(6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]-4-methoxybenzamide
CID 155161295
4-(1H-benzimidazol-2-yl)-N-(3-chloro-4-methoxyphenyl)benzamide
CID 100578045
3-chloro-N-(4-iodo-3,5-dimethylphenyl)-4-methoxybenzamide
CID 17313445
3-chloro-4-methoxy-N-(4-methylphenyl)benzamide
CID 2976183
3-chloro-N-(3,5-dichloro-4-hydroxyphenyl)-4-methoxybenzamide
CID 2994955
3-chloro-4-methoxy-N-(4-methoxyphenyl)benzamide
CID 44871411
3-chloro-4-ethoxy-N-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]benzamide
CID 17297281
3-chloro-4-methoxy-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 17361583
N-(3-chloro-4-methoxyphenyl)-2-(5-nitrothiophen-2-yl)-3H-benzimidazole-5-carboxamide
CID 135391803
3-chloro-N-(5-iodo-6-methyl-2-pyridinyl)-4-methoxybenzamide
CID 1296785
N-(5-bromo-6-methyl-2-pyridinyl)-3-chloro-4-methoxybenzamide
CID 1396763

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-2H-pyrrol-5-yl]-4-methoxybenzamide?
The IUPAC name of 3-chloro-N-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-2H-pyrrol-5-yl]-4-methoxybenzamide (CID 164966598) is 3-chloro-N-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-2H-pyrrol-5-yl]-4-methoxybenzamide.
What is the SMILES notation for 3-chloro-N-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-2H-pyrrol-5-yl]-4-methoxybenzamide?
The canonical SMILES for 3-chloro-N-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-2H-pyrrol-5-yl]-4-methoxybenzamide is COc1ccc(C(=O)NC2=NCC(c3nc4cc(C)c(C)cc4[nH]3)=C2)cc1Cl.
What is the InChIKey of 3-chloro-N-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-2H-pyrrol-5-yl]-4-methoxybenzamide?
The InChIKey is COHKIMXXKQXIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2/c1-11-6-16-17(7-12(11)2)25-20(24-16)14-9-19(23-10-14)26-21(27)13-4-5-18(28-3)15(22)8-13/h4-9H,10H2,1-3H3,(H,24,25)(H,23,26,27).
What are the key properties of 3-chloro-N-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-2H-pyrrol-5-yl]-4-methoxybenzamide?
3-chloro-N-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-2H-pyrrol-5-yl]-4-methoxybenzamide has a molecular weight of 394.86 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-2H-pyrrol-5-yl]-4-methoxybenzamide is sourced from PubChem (CID 164966598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).