1-(4-chloro-3-fluorophenyl)indole-5-carboxylic acid;1-(4-fluorophenyl)-3-methylindole-5-carboxylic acid;1-(3-methylphenyl)indole-5-carboxylic acid

C47H34ClF2N3O6 — CID 159465772

IUPAC1-(4-chloro-3-fluorophenyl)indole-5-carboxylic acid;1-(4-fluorophenyl)-3-methylindole-5-carboxylic acid;1-(3-methylphenyl)indole-5-carboxylic acid
SMILESCc1cccc(-n2ccc3cc(C(=O)O)ccc32)c1.Cc1cn(-c2ccc(F)cc2)c2ccc(C(=O)O)cc12.O=C(O)c1ccc2c(ccn2-c2ccc(Cl)c(F)c2)c1
InChIInChI=1S/C16H12FNO2.C16H13NO2.C15H9ClFNO2/c1-10-9-18(13-5-3-12(17)4-6-13)15-7-2-11(16(19)20)8-14(10)15;1-11-3-2-4-14(9-11)17-8-7-12-10-13(16(18)19)5-6-15(12)17;16-12-3-2-11(8-13(12)17)18-6-5-9-7-10(15(19)20)1-4-14(9)18/h2-9H,1H3,(H,19,20);2-10H,1H3,(H,18,19);1-8H,(H,19,20)
InChIKeyLVDSXISAZAWYKW-UHFFFAOYSA-N
MW810.25 g/mol
LogP11.53
Rot. Bonds6

About 1-(4-chloro-3-fluorophenyl)indole-5-carboxylic acid;1-(4-fluorophenyl)-3-methylindole-5-carboxylic acid;1-(3-methylphenyl)indole-5-carboxylic acid

1-(4-chloro-3-fluorophenyl)indole-5-carboxylic acid;1-(4-fluorophenyl)-3-methylindole-5-carboxylic acid;1-(3-methylphenyl)indole-5-carboxylic acid (PubChem CID 159465772) has the molecular formula C47H34ClF2N3O6 and a molecular weight of 810.25 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)indole-5-carboxylic acid;1-(4-fluorophenyl)-3-methylindole-5-carboxylic acid;1-(3-methylphenyl)indole-5-carboxylic acid.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)indole-5-carboxylic acid;1-(4-fluorophenyl)-3-methylindole-5-carboxylic acid;1-(3-methylphenyl)indole-5-carboxylic acid
PubChem CID159465772
Molecular FormulaC47H34ClF2N3O6
Molecular Weight810.25 g/mol
Exact Mass809.21
IUPAC Name1-(4-chloro-3-fluorophenyl)indole-5-carboxylic acid;1-(4-fluorophenyl)-3-methylindole-5-carboxylic acid;1-(3-methylphenyl)indole-5-carboxylic acid
SMILESCc1cccc(-n2ccc3cc(C(=O)O)ccc32)c1.Cc1cn(-c2ccc(F)cc2)c2ccc(C(=O)O)cc12.O=C(O)c1ccc2c(ccn2-c2ccc(Cl)c(F)c2)c1
InChIInChI=1S/C16H12FNO2.C16H13NO2.C15H9ClFNO2/c1-10-9-18(13-5-3-12(17)4-6-13)15-7-2-11(16(19)20)8-14(10)15;1-11-3-2-4-14(9-11)17-8-7-12-10-13(16(18)19)5-6-15(12)17;16-12-3-2-11(8-13(12)17)18-6-5-9-7-10(15(19)20)1-4-14(9)18/h2-9H,1H3,(H,19,20);2-10H,1H3,(H,18,19);1-8H,(H,19,20)
InChIKeyLVDSXISAZAWYKW-UHFFFAOYSA-N
XLogP11.53
TPSA126.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.25
LogP ≤ 511.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[6-[1-[(4-Fluorophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 56589588
3-[[6-[1-[(3-Carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682141
3-[[5-[1-[(3-Carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682145
3-[[6-[1-[[4-(Trifluoromethyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682149
3-[[6-[1-[(3-Fluoro-5-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 145998971
CID 146000258
CID 146000258
4-[3-(2-Chlorobenzoyl)-7-methylindol-1-yl]-3-fluorobenzoic acid
CID 155555405
2-[3-(3-Chlorophenyl)-1-(naphthalen-1-ylmethyl)indol-4-yl]benzoic acid
CID 164619050
3-[[6-(6-Chloro-2-quinolyl)indol-1-yl]methyl]benzoic acid
CID 53345609
3-[[5-(6-Chloro-2-quinolyl)indol-1-yl]methyl]benzoic acid
CID 53345610
3-[[6-(1-Benzylindol-6-yl)indol-1-yl]methyl]benzoic acid
CID 90682146
3-[[6-[1-[(4-Phenylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682150

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)indole-5-carboxylic acid;1-(4-fluorophenyl)-3-methylindole-5-carboxylic acid;1-(3-methylphenyl)indole-5-carboxylic acid?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)indole-5-carboxylic acid;1-(4-fluorophenyl)-3-methylindole-5-carboxylic acid;1-(3-methylphenyl)indole-5-carboxylic acid (CID 159465772) is 1-(4-chloro-3-fluorophenyl)indole-5-carboxylic acid;1-(4-fluorophenyl)-3-methylindole-5-carboxylic acid;1-(3-methylphenyl)indole-5-carboxylic acid.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)indole-5-carboxylic acid;1-(4-fluorophenyl)-3-methylindole-5-carboxylic acid;1-(3-methylphenyl)indole-5-carboxylic acid?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)indole-5-carboxylic acid;1-(4-fluorophenyl)-3-methylindole-5-carboxylic acid;1-(3-methylphenyl)indole-5-carboxylic acid is Cc1cccc(-n2ccc3cc(C(=O)O)ccc32)c1.Cc1cn(-c2ccc(F)cc2)c2ccc(C(=O)O)cc12.O=C(O)c1ccc2c(ccn2-c2ccc(Cl)c(F)c2)c1.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)indole-5-carboxylic acid;1-(4-fluorophenyl)-3-methylindole-5-carboxylic acid;1-(3-methylphenyl)indole-5-carboxylic acid?
The InChIKey is LVDSXISAZAWYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO2.C16H13NO2.C15H9ClFNO2/c1-10-9-18(13-5-3-12(17)4-6-13)15-7-2-11(16(19)20)8-14(10)15;1-11-3-2-4-14(9-11)17-8-7-12-10-13(16(18)19)5-6-15(12)17;16-12-3-2-11(8-13(12)17)18-6-5-9-7-10(15(19)20)1-4-14(9)18/h2-9H,1H3,(H,19,20);2-10H,1H3,(H,18,19);1-8H,(H,19,20).
What are the key properties of 1-(4-chloro-3-fluorophenyl)indole-5-carboxylic acid;1-(4-fluorophenyl)-3-methylindole-5-carboxylic acid;1-(3-methylphenyl)indole-5-carboxylic acid?
1-(4-chloro-3-fluorophenyl)indole-5-carboxylic acid;1-(4-fluorophenyl)-3-methylindole-5-carboxylic acid;1-(3-methylphenyl)indole-5-carboxylic acid has a molecular weight of 810.25 g/mol, XLogP of 11.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)indole-5-carboxylic acid;1-(4-fluorophenyl)-3-methylindole-5-carboxylic acid;1-(3-methylphenyl)indole-5-carboxylic acid is sourced from PubChem (CID 159465772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).