4-(imidazol-1-ylmethyl)indole-1,2-dicarboxylic acid

C14H11N3O4 — CID 90761902

IUPAC4-(imidazol-1-ylmethyl)indole-1,2-dicarboxylic acid
SMILESO=C(O)c1cc2c(Cn3ccnc3)cccc2n1C(=O)O
InChIInChI=1S/C14H11N3O4/c18-13(19)12-6-10-9(7-16-5-4-15-8-16)2-1-3-11(10)17(12)14(20)21/h1-6,8H,7H2,(H,18,19)(H,20,21)
InChIKeyQPDJTNYAWJMSED-UHFFFAOYSA-N
MW285.26 g/mol
LogP2.11
Rot. Bonds3

About 4-(imidazol-1-ylmethyl)indole-1,2-dicarboxylic acid

4-(imidazol-1-ylmethyl)indole-1,2-dicarboxylic acid (PubChem CID 90761902) has the molecular formula C14H11N3O4 and a molecular weight of 285.26 g/mol. Its IUPAC name is 4-(imidazol-1-ylmethyl)indole-1,2-dicarboxylic acid.

Molecular Properties

Compound Name4-(imidazol-1-ylmethyl)indole-1,2-dicarboxylic acid
PubChem CID90761902
Molecular FormulaC14H11N3O4
Molecular Weight285.26 g/mol
Exact Mass285.07
IUPAC Name4-(imidazol-1-ylmethyl)indole-1,2-dicarboxylic acid
SMILESO=C(O)c1cc2c(Cn3ccnc3)cccc2n1C(=O)O
InChIInChI=1S/C14H11N3O4/c18-13(19)12-6-10-9(7-16-5-4-15-8-16)2-1-3-11(10)17(12)14(20)21/h1-6,8H,7H2,(H,18,19)(H,20,21)
InChIKeyQPDJTNYAWJMSED-UHFFFAOYSA-N
XLogP2.11
TPSA97.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(imidazol-1-ylmethyl)benzene-1,2-diol
CID 11159799
[2-(imidazol-1-ylmethyl)phenyl]-phenylmethanone
CID 16747937
N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2-quinolin-8-ylacetamide
CID 55507398
methyl 2-[2-(imidazol-1-ylmethyl)phenyl]acetate
CID 70825151
2-(cyclopropylmethylamino)-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]acetamide
CID 119838755
4-amino-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]pentanamide
CID 120564401
3-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]propanamide
CID 55475943
2-bromo-N-[3-(imidazol-1-ylmethyl)phenyl]acetamide
CID 63679875
2-[3-fluoro-4-(imidazol-1-ylmethyl)phenyl]acetic acid
CID 171617123
1-benzyl-3-(imidazol-1-ylmethyl)indole
CID 10062599
3-(imidazol-1-ylmethyl)benzoate
CID 7219979
1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(imidazol-1-ylmethyl)indole-5-carboxylic acid
CID 10578211

Frequently Asked Questions

What is the IUPAC name of 4-(imidazol-1-ylmethyl)indole-1,2-dicarboxylic acid?
The IUPAC name of 4-(imidazol-1-ylmethyl)indole-1,2-dicarboxylic acid (CID 90761902) is 4-(imidazol-1-ylmethyl)indole-1,2-dicarboxylic acid.
What is the SMILES notation for 4-(imidazol-1-ylmethyl)indole-1,2-dicarboxylic acid?
The canonical SMILES for 4-(imidazol-1-ylmethyl)indole-1,2-dicarboxylic acid is O=C(O)c1cc2c(Cn3ccnc3)cccc2n1C(=O)O.
What is the InChIKey of 4-(imidazol-1-ylmethyl)indole-1,2-dicarboxylic acid?
The InChIKey is QPDJTNYAWJMSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4/c18-13(19)12-6-10-9(7-16-5-4-15-8-16)2-1-3-11(10)17(12)14(20)21/h1-6,8H,7H2,(H,18,19)(H,20,21).
What are the key properties of 4-(imidazol-1-ylmethyl)indole-1,2-dicarboxylic acid?
4-(imidazol-1-ylmethyl)indole-1,2-dicarboxylic acid has a molecular weight of 285.26 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(imidazol-1-ylmethyl)indole-1,2-dicarboxylic acid is sourced from PubChem (CID 90761902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).