1-[(3,4-dichlorophenyl)methyl]-6-fluoro-5-methoxyindole-2-carboxylic acid

C17H12Cl2FNO3 — CID 141037211

IUPAC1-[(3,4-dichlorophenyl)methyl]-6-fluoro-5-methoxyindole-2-carboxylic acid
SMILESCOc1cc2cc(C(=O)O)n(Cc3ccc(Cl)c(Cl)c3)c2cc1F
InChIInChI=1S/C17H12Cl2FNO3/c1-24-16-6-10-5-15(17(22)23)21(14(10)7-13(16)20)8-9-2-3-11(18)12(19)4-9/h2-7H,8H2,1H3,(H,22,23)
InChIKeyMRGVECZHTBAOHQ-UHFFFAOYSA-N
MW368.19 g/mol
LogP4.84
Rot. Bonds4

About 1-[(3,4-dichlorophenyl)methyl]-6-fluoro-5-methoxyindole-2-carboxylic acid

1-[(3,4-dichlorophenyl)methyl]-6-fluoro-5-methoxyindole-2-carboxylic acid (PubChem CID 141037211) has the molecular formula C17H12Cl2FNO3 and a molecular weight of 368.19 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-6-fluoro-5-methoxyindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-6-fluoro-5-methoxyindole-2-carboxylic acid
PubChem CID141037211
Molecular FormulaC17H12Cl2FNO3
Molecular Weight368.19 g/mol
Exact Mass367.02
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-6-fluoro-5-methoxyindole-2-carboxylic acid
SMILESCOc1cc2cc(C(=O)O)n(Cc3ccc(Cl)c(Cl)c3)c2cc1F
InChIInChI=1S/C17H12Cl2FNO3/c1-24-16-6-10-5-15(17(22)23)21(14(10)7-13(16)20)8-9-2-3-11(18)12(19)4-9/h2-7H,8H2,1H3,(H,22,23)
InChIKeyMRGVECZHTBAOHQ-UHFFFAOYSA-N
XLogP4.84
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.19
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3,4-dichlorophenyl)methyl]-6-fluoro-5-hydroxyindole-2-carboxylic acid
CID 10291672
4-[(3,4-dichlorophenyl)methyl]-2-methoxyfuro[3,2-b]pyrrole-5-carboxylic acid
CID 18405218
5-(carboxymethylamino)-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid
CID 22310878
1-(3,4-dichlorophenyl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one
CID 62622130
1-[(3,4-dichlorophenyl)methyl]-4-phenylindole-2-carboxylic acid
CID 22310972
ethyl 1-[(3,4-dichlorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylate
CID 22310857
6-chloro-1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]indole-2-carboxylic acid
CID 127053023
1-[(3-chlorophenyl)methyl]-6-fluoroindole-2-carboxylic acid
CID 22310949
methyl 5-acetamido-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate;methyl 5-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate
CID 158948846
ethyl 1-[(3,4-dichlorophenyl)methyl]-5-pyrrolidin-1-ylindole-2-carboxylate
CID 22311013
3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylimidazole-4-carboxylic acid
CID 82303624
1-[(4-bromo-3-fluorophenyl)methyl]-5-hydroxyindole-2-carboxylic acid
CID 10133343

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-6-fluoro-5-methoxyindole-2-carboxylic acid?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-6-fluoro-5-methoxyindole-2-carboxylic acid (CID 141037211) is 1-[(3,4-dichlorophenyl)methyl]-6-fluoro-5-methoxyindole-2-carboxylic acid.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-6-fluoro-5-methoxyindole-2-carboxylic acid?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-6-fluoro-5-methoxyindole-2-carboxylic acid is COc1cc2cc(C(=O)O)n(Cc3ccc(Cl)c(Cl)c3)c2cc1F.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-6-fluoro-5-methoxyindole-2-carboxylic acid?
The InChIKey is MRGVECZHTBAOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2FNO3/c1-24-16-6-10-5-15(17(22)23)21(14(10)7-13(16)20)8-9-2-3-11(18)12(19)4-9/h2-7H,8H2,1H3,(H,22,23).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-6-fluoro-5-methoxyindole-2-carboxylic acid?
1-[(3,4-dichlorophenyl)methyl]-6-fluoro-5-methoxyindole-2-carboxylic acid has a molecular weight of 368.19 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-6-fluoro-5-methoxyindole-2-carboxylic acid is sourced from PubChem (CID 141037211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).