3-(carboxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-indole-5-carboxylic acid

C18H12F3NO4 — CID 3956737

IUPAC3-(carboxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-indole-5-carboxylic acid
SMILESO=C(O)Cc1c(-c2ccc(C(F)(F)F)cc2)[nH]c2ccc(C(=O)O)cc12
InChIInChI=1S/C18H12F3NO4/c19-18(20,21)11-4-1-9(2-5-11)16-13(8-15(23)24)12-7-10(17(25)26)3-6-14(12)22-16/h1-7,22H,8H2,(H,23,24)(H,25,26)
InChIKeyBNFUVFMQEQQWRP-UHFFFAOYSA-N
MW363.29 g/mol
LogP4.18
Rot. Bonds4

About 3-(carboxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-indole-5-carboxylic acid

3-(carboxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-indole-5-carboxylic acid (PubChem CID 3956737) has the molecular formula C18H12F3NO4 and a molecular weight of 363.29 g/mol. Its IUPAC name is 3-(carboxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-indole-5-carboxylic acid
PubChem CID3956737
Molecular FormulaC18H12F3NO4
Molecular Weight363.29 g/mol
Exact Mass363.07
IUPAC Name3-(carboxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-indole-5-carboxylic acid
SMILESO=C(O)Cc1c(-c2ccc(C(F)(F)F)cc2)[nH]c2ccc(C(=O)O)cc12
InChIInChI=1S/C18H12F3NO4/c19-18(20,21)11-4-1-9(2-5-11)16-13(8-15(23)24)12-7-10(17(25)26)3-6-14(12)22-16/h1-7,22H,8H2,(H,23,24)(H,25,26)
InChIKeyBNFUVFMQEQQWRP-UHFFFAOYSA-N
XLogP4.18
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.29
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[5-tert-butyl-2-(4-fluorophenyl)-1H-indol-3-yl]acetic acid
CID 3679279
2-[7-chloro-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]acetic acid
CID 4275640
2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetic acid
CID 22490524
3-(carboxymethyl)-2-naphthalen-1-yl-1H-indole-5-carboxylic acid
CID 4683567
3-(2-aminoethyl)-2-(3,5-dimethylphenyl)-1H-indole-5-carboxylic acid
CID 21249903
2-[5-tert-butyl-2-(4-ethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 5236278
2-[5-ethyl-2-(4-fluorophenyl)-1H-indol-3-yl]acetic acid
CID 5212090
2-[5-methoxy-7-methyl-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]acetic acid
CID 5137244
2-[2-(4-chlorophenyl)-5-iodo-1H-indol-3-yl]acetic acid
CID 3994534
3-(carboxymethyl)-2-(2,5-dimethoxyphenyl)-1H-indole-5-carboxylic acid
CID 4233238
2-(5-bromo-2-methoxyphenyl)-3-(carboxymethyl)-1H-indole-5-carboxylic acid
CID 3633848
2-[2-(4-phenylphenyl)-5-propan-2-yl-1H-indol-3-yl]acetic acid
CID 4265168

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-indole-5-carboxylic acid?
The IUPAC name of 3-(carboxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-indole-5-carboxylic acid (CID 3956737) is 3-(carboxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-indole-5-carboxylic acid.
What is the SMILES notation for 3-(carboxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-indole-5-carboxylic acid?
The canonical SMILES for 3-(carboxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-indole-5-carboxylic acid is O=C(O)Cc1c(-c2ccc(C(F)(F)F)cc2)[nH]c2ccc(C(=O)O)cc12.
What is the InChIKey of 3-(carboxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-indole-5-carboxylic acid?
The InChIKey is BNFUVFMQEQQWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO4/c19-18(20,21)11-4-1-9(2-5-11)16-13(8-15(23)24)12-7-10(17(25)26)3-6-14(12)22-16/h1-7,22H,8H2,(H,23,24)(H,25,26).
What are the key properties of 3-(carboxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-indole-5-carboxylic acid?
3-(carboxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-indole-5-carboxylic acid has a molecular weight of 363.29 g/mol, XLogP of 4.18, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-indole-5-carboxylic acid is sourced from PubChem (CID 3956737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).