3-[7-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]propanoic acid

C17H13ClFNO2 — CID 132992776

IUPAC3-[7-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]propanoic acid
SMILESO=C(O)CCc1c(-c2ccc(F)cc2)[nH]c2c(Cl)cccc12
InChIInChI=1S/C17H13ClFNO2/c18-14-3-1-2-12-13(8-9-15(21)22)16(20-17(12)14)10-4-6-11(19)7-5-10/h1-7,20H,8-9H2,(H,21,22)
InChIKeyNIBPXVQRLRTNMT-UHFFFAOYSA-N
MW317.75 g/mol
LogP4.64
Rot. Bonds4

About 3-[7-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]propanoic acid

3-[7-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]propanoic acid (PubChem CID 132992776) has the molecular formula C17H13ClFNO2 and a molecular weight of 317.75 g/mol. Its IUPAC name is 3-[7-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]propanoic acid
PubChem CID132992776
Molecular FormulaC17H13ClFNO2
Molecular Weight317.75 g/mol
Exact Mass317.06
IUPAC Name3-[7-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]propanoic acid
SMILESO=C(O)CCc1c(-c2ccc(F)cc2)[nH]c2c(Cl)cccc12
InChIInChI=1S/C17H13ClFNO2/c18-14-3-1-2-12-13(8-9-15(21)22)16(20-17(12)14)10-4-6-11(19)7-5-10/h1-7,20H,8-9H2,(H,21,22)
InChIKeyNIBPXVQRLRTNMT-UHFFFAOYSA-N
XLogP4.64
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.75
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

3-[2-(4-bromophenyl)-7-chloro-1H-indol-3-yl]propanoic acid
CID 165440969
3-[2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]propanoic acid
CID 171921907
2-[7-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]acetic acid
CID 4262211
2-[7-chloro-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]acetic acid
CID 4275640
4-[4,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]butanoic acid
CID 175395970
2-[7-bromo-2-(4-chlorophenyl)-1H-indol-3-yl]acetic acid
CID 43542803
4-[2-(4-tert-butylphenyl)-7-chloro-1H-indol-3-yl]butan-1-amine
CID 4574426
2-(7-chloro-2-thiophen-2-yl-1H-indol-3-yl)acetic acid
CID 43381492
4-[7-chloro-2-(2,4-difluorophenyl)-1H-indol-3-yl]butan-1-amine
CID 3622916
3-(2-carboxyethyl)-7-fluoro-6-(4-fluorophenyl)-1H-indole-2-carboxylic acid
CID 71280754
3-[5-ethoxycarbonyl-4-fluoro-2-(4-fluorophenyl)-1H-pyrrol-3-yl]propanoic acid
CID 169229962
2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethanamine;2,2,2-trifluoroacetic acid
CID 175850689

Frequently Asked Questions

What is the IUPAC name of 3-[7-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]propanoic acid?
The IUPAC name of 3-[7-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]propanoic acid (CID 132992776) is 3-[7-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for 3-[7-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]propanoic acid?
The canonical SMILES for 3-[7-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]propanoic acid is O=C(O)CCc1c(-c2ccc(F)cc2)[nH]c2c(Cl)cccc12.
What is the InChIKey of 3-[7-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]propanoic acid?
The InChIKey is NIBPXVQRLRTNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFNO2/c18-14-3-1-2-12-13(8-9-15(21)22)16(20-17(12)14)10-4-6-11(19)7-5-10/h1-7,20H,8-9H2,(H,21,22).
What are the key properties of 3-[7-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]propanoic acid?
3-[7-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]propanoic acid has a molecular weight of 317.75 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 132992776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).