1-[(2,6-difluorophenyl)methyl]-3-(2-fluorophenyl)indole-2-carboxylic acid

C22H14F3NO2 — CID 71592108

IUPAC1-[(2,6-difluorophenyl)methyl]-3-(2-fluorophenyl)indole-2-carboxylic acid
SMILESO=C(O)c1c(-c2ccccc2F)c2ccccc2n1Cc1c(F)cccc1F
InChIInChI=1S/C22H14F3NO2/c23-16-8-3-1-6-13(16)20-14-7-2-4-11-19(14)26(21(20)22(27)28)12-15-17(24)9-5-10-18(15)25/h1-11H,12H2,(H,27,28)
InChIKeyGSBRNQXHVIQXIA-UHFFFAOYSA-N
MW381.35 g/mol
LogP5.47
Rot. Bonds4

About 1-[(2,6-difluorophenyl)methyl]-3-(2-fluorophenyl)indole-2-carboxylic acid

1-[(2,6-difluorophenyl)methyl]-3-(2-fluorophenyl)indole-2-carboxylic acid (PubChem CID 71592108) has the molecular formula C22H14F3NO2 and a molecular weight of 381.35 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-3-(2-fluorophenyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)methyl]-3-(2-fluorophenyl)indole-2-carboxylic acid
PubChem CID71592108
Molecular FormulaC22H14F3NO2
Molecular Weight381.35 g/mol
Exact Mass381.10
IUPAC Name1-[(2,6-difluorophenyl)methyl]-3-(2-fluorophenyl)indole-2-carboxylic acid
SMILESO=C(O)c1c(-c2ccccc2F)c2ccccc2n1Cc1c(F)cccc1F
InChIInChI=1S/C22H14F3NO2/c23-16-8-3-1-6-13(16)20-14-7-2-4-11-19(14)26(21(20)22(27)28)12-15-17(24)9-5-10-18(15)25/h1-11H,12H2,(H,27,28)
InChIKeyGSBRNQXHVIQXIA-UHFFFAOYSA-N
XLogP5.47
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.35
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]indole-2-carboxylic acid
CID 143773976
3-(2-fluorophenyl)-1-(pyridin-4-ylmethyl)indole-2-carboxylic acid
CID 71592127
3-(2-fluorophenyl)-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid
CID 71592126
3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxylic acid
CID 25226741
1-benzyl-3-(2-fluorophenyl)-5-methylpyrrolo[3,2-b]pyridine-2-carboxylic acid
CID 59490878
5-chloro-1-[[3-[9H-fluoren-9-yl(methoxycarbonyl)amino]phenyl]methyl]-3-(2-fluorophenyl)indole-2-carboxylic acid
CID 66673276
1-benzyl-3-(4-fluoro-3-methoxyphenyl)indole-2-carboxylic acid
CID 130234249
1-[3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methylindol-2-yl]ethanone
CID 58240863
3-(carboxymethyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid
CID 58900234
1-[(2-fluorophenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid
CID 53207040
1-[1-[(3-aminophenyl)methyl]-5-chloro-3-(2-fluorophenyl)indol-2-yl]ethanone
CID 58240973
1-[(2,6-difluorophenyl)methyl]-6-oxopyridine-2-carboxylic acid
CID 114040206

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)methyl]-3-(2-fluorophenyl)indole-2-carboxylic acid?
The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-3-(2-fluorophenyl)indole-2-carboxylic acid (CID 71592108) is 1-[(2,6-difluorophenyl)methyl]-3-(2-fluorophenyl)indole-2-carboxylic acid.
What is the SMILES notation for 1-[(2,6-difluorophenyl)methyl]-3-(2-fluorophenyl)indole-2-carboxylic acid?
The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-3-(2-fluorophenyl)indole-2-carboxylic acid is O=C(O)c1c(-c2ccccc2F)c2ccccc2n1Cc1c(F)cccc1F.
What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-3-(2-fluorophenyl)indole-2-carboxylic acid?
The InChIKey is GSBRNQXHVIQXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3NO2/c23-16-8-3-1-6-13(16)20-14-7-2-4-11-19(14)26(21(20)22(27)28)12-15-17(24)9-5-10-18(15)25/h1-11H,12H2,(H,27,28).
What are the key properties of 1-[(2,6-difluorophenyl)methyl]-3-(2-fluorophenyl)indole-2-carboxylic acid?
1-[(2,6-difluorophenyl)methyl]-3-(2-fluorophenyl)indole-2-carboxylic acid has a molecular weight of 381.35 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluorophenyl)methyl]-3-(2-fluorophenyl)indole-2-carboxylic acid is sourced from PubChem (CID 71592108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).