3-[2-(4-chlorophenyl)-1H-indol-5-yl]propanoic acid

C17H14ClNO2 — CID 142738553

IUPAC3-[2-(4-chlorophenyl)-1H-indol-5-yl]propanoic acid
SMILESO=C(O)CCc1ccc2[nH]c(-c3ccc(Cl)cc3)cc2c1
InChIInChI=1S/C17H14ClNO2/c18-14-5-3-12(4-6-14)16-10-13-9-11(2-8-17(20)21)1-7-15(13)19-16/h1,3-7,9-10,19H,2,8H2,(H,20,21)
InChIKeySBRAQKCGWPVFBR-UHFFFAOYSA-N
MW299.76 g/mol
LogP4.51
Rot. Bonds4

About 3-[2-(4-chlorophenyl)-1H-indol-5-yl]propanoic acid

3-[2-(4-chlorophenyl)-1H-indol-5-yl]propanoic acid (PubChem CID 142738553) has the molecular formula C17H14ClNO2 and a molecular weight of 299.76 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)-1H-indol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)-1H-indol-5-yl]propanoic acid
PubChem CID142738553
Molecular FormulaC17H14ClNO2
Molecular Weight299.76 g/mol
Exact Mass299.07
IUPAC Name3-[2-(4-chlorophenyl)-1H-indol-5-yl]propanoic acid
SMILESO=C(O)CCc1ccc2[nH]c(-c3ccc(Cl)cc3)cc2c1
InChIInChI=1S/C17H14ClNO2/c18-14-5-3-12(4-6-14)16-10-13-9-11(2-8-17(20)21)1-7-15(13)19-16/h1,3-7,9-10,19H,2,8H2,(H,20,21)
InChIKeySBRAQKCGWPVFBR-UHFFFAOYSA-N
XLogP4.51
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)-1H-indol-5-yl]propanoic acid?
The IUPAC name of 3-[2-(4-chlorophenyl)-1H-indol-5-yl]propanoic acid (CID 142738553) is 3-[2-(4-chlorophenyl)-1H-indol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-(4-chlorophenyl)-1H-indol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-(4-chlorophenyl)-1H-indol-5-yl]propanoic acid is O=C(O)CCc1ccc2[nH]c(-c3ccc(Cl)cc3)cc2c1.
What is the InChIKey of 3-[2-(4-chlorophenyl)-1H-indol-5-yl]propanoic acid?
The InChIKey is SBRAQKCGWPVFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO2/c18-14-5-3-12(4-6-14)16-10-13-9-11(2-8-17(20)21)1-7-15(13)19-16/h1,3-7,9-10,19H,2,8H2,(H,20,21).
What are the key properties of 3-[2-(4-chlorophenyl)-1H-indol-5-yl]propanoic acid?
3-[2-(4-chlorophenyl)-1H-indol-5-yl]propanoic acid has a molecular weight of 299.76 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)-1H-indol-5-yl]propanoic acid is sourced from PubChem (CID 142738553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).