4-[imidazol-1-yl-(5-methoxy-1H-indol-3-yl)methyl]benzoic acid

C20H17N3O3 — CID 110453817

IUPAC4-[imidazol-1-yl-(5-methoxy-1H-indol-3-yl)methyl]benzoic acid
SMILESCOc1ccc2[nH]cc(C(c3ccc(C(=O)O)cc3)n3ccnc3)c2c1
InChIInChI=1S/C20H17N3O3/c1-26-15-6-7-18-16(10-15)17(11-22-18)19(23-9-8-21-12-23)13-2-4-14(5-3-13)20(24)25/h2-12,19,22H,1H3,(H,24,25)
InChIKeyOFMRPTQNZFTPMF-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.71
Rot. Bonds5

About 4-[imidazol-1-yl-(5-methoxy-1H-indol-3-yl)methyl]benzoic acid

4-[imidazol-1-yl-(5-methoxy-1H-indol-3-yl)methyl]benzoic acid (PubChem CID 110453817) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is 4-[imidazol-1-yl-(5-methoxy-1H-indol-3-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[imidazol-1-yl-(5-methoxy-1H-indol-3-yl)methyl]benzoic acid
PubChem CID110453817
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Name4-[imidazol-1-yl-(5-methoxy-1H-indol-3-yl)methyl]benzoic acid
SMILESCOc1ccc2[nH]cc(C(c3ccc(C(=O)O)cc3)n3ccnc3)c2c1
InChIInChI=1S/C20H17N3O3/c1-26-15-6-7-18-16(10-15)17(11-22-18)19(23-9-8-21-12-23)13-2-4-14(5-3-13)20(24)25/h2-12,19,22H,1H3,(H,24,25)
InChIKeyOFMRPTQNZFTPMF-UHFFFAOYSA-N
XLogP3.71
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(5-fluoro-1H-indol-3-yl)-imidazol-1-ylmethyl]-2-methoxyphenol
CID 110453834
5-methoxy-3-propan-2-yl-1H-indole;oxalic acid
CID 19389680
(2R)-3,3,3-trifluoro-2-(5-methoxy-1H-indol-3-yl)propanoic acid
CID 98042413
4-(5-methoxy-1H-indol-3-yl)pentanoic acid
CID 115420787
5-methoxy-3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole
CID 171273749
(2R)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid
CID 29131018
(5-methoxy-1H-indol-3-yl)-(4-methoxyphenyl)methanone
CID 43340483
methyl (3R)-3-amino-3-(5-methoxy-1H-indol-3-yl)-2,2-dimethylpropanoate;hydrochloride
CID 171239452
3-(3,4-dichlorophenyl)-3-(5-methoxy-1H-indol-3-yl)propanamide
CID 83284948
5-fluoro-3-[imidazol-1-yl-(3-nitrophenyl)methyl]-1H-indole
CID 110453833
2-(4-ethoxycarbonylpiperazin-1-yl)-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 42650234
(2R)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetic acid
CID 29131719

Frequently Asked Questions

What is the IUPAC name of 4-[imidazol-1-yl-(5-methoxy-1H-indol-3-yl)methyl]benzoic acid?
The IUPAC name of 4-[imidazol-1-yl-(5-methoxy-1H-indol-3-yl)methyl]benzoic acid (CID 110453817) is 4-[imidazol-1-yl-(5-methoxy-1H-indol-3-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[imidazol-1-yl-(5-methoxy-1H-indol-3-yl)methyl]benzoic acid?
The canonical SMILES for 4-[imidazol-1-yl-(5-methoxy-1H-indol-3-yl)methyl]benzoic acid is COc1ccc2[nH]cc(C(c3ccc(C(=O)O)cc3)n3ccnc3)c2c1.
What is the InChIKey of 4-[imidazol-1-yl-(5-methoxy-1H-indol-3-yl)methyl]benzoic acid?
The InChIKey is OFMRPTQNZFTPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3/c1-26-15-6-7-18-16(10-15)17(11-22-18)19(23-9-8-21-12-23)13-2-4-14(5-3-13)20(24)25/h2-12,19,22H,1H3,(H,24,25).
What are the key properties of 4-[imidazol-1-yl-(5-methoxy-1H-indol-3-yl)methyl]benzoic acid?
4-[imidazol-1-yl-(5-methoxy-1H-indol-3-yl)methyl]benzoic acid has a molecular weight of 347.37 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[imidazol-1-yl-(5-methoxy-1H-indol-3-yl)methyl]benzoic acid is sourced from PubChem (CID 110453817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).