3-[2-(3-chloro-2-methylphenyl)-1H-indol-5-yl]propanoic acid

C18H16ClNO2 — CID 164613862

IUPAC3-[2-(3-chloro-2-methylphenyl)-1H-indol-5-yl]propanoic acid
SMILESCc1c(Cl)cccc1-c1cc2cc(CCC(=O)O)ccc2[nH]1
InChIInChI=1S/C18H16ClNO2/c1-11-14(3-2-4-15(11)19)17-10-13-9-12(6-8-18(21)22)5-7-16(13)20-17/h2-5,7,9-10,20H,6,8H2,1H3,(H,21,22)
InChIKeyMXGMFJSGIRRKKG-UHFFFAOYSA-N
MW313.78 g/mol
LogP4.81
Rot. Bonds4

About 3-[2-(3-chloro-2-methylphenyl)-1H-indol-5-yl]propanoic acid

3-[2-(3-chloro-2-methylphenyl)-1H-indol-5-yl]propanoic acid (PubChem CID 164613862) has the molecular formula C18H16ClNO2 and a molecular weight of 313.78 g/mol. Its IUPAC name is 3-[2-(3-chloro-2-methylphenyl)-1H-indol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(3-chloro-2-methylphenyl)-1H-indol-5-yl]propanoic acid
PubChem CID164613862
Molecular FormulaC18H16ClNO2
Molecular Weight313.78 g/mol
Exact Mass313.09
IUPAC Name3-[2-(3-chloro-2-methylphenyl)-1H-indol-5-yl]propanoic acid
SMILESCc1c(Cl)cccc1-c1cc2cc(CCC(=O)O)ccc2[nH]1
InChIInChI=1S/C18H16ClNO2/c1-11-14(3-2-4-15(11)19)17-10-13-9-12(6-8-18(21)22)5-7-16(13)20-17/h2-5,7,9-10,20H,6,8H2,1H3,(H,21,22)
InChIKeyMXGMFJSGIRRKKG-UHFFFAOYSA-N
XLogP4.81
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chloro-2-methylphenyl)-1H-indol-5-yl]propanoic acid?
The IUPAC name of 3-[2-(3-chloro-2-methylphenyl)-1H-indol-5-yl]propanoic acid (CID 164613862) is 3-[2-(3-chloro-2-methylphenyl)-1H-indol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-(3-chloro-2-methylphenyl)-1H-indol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-(3-chloro-2-methylphenyl)-1H-indol-5-yl]propanoic acid is Cc1c(Cl)cccc1-c1cc2cc(CCC(=O)O)ccc2[nH]1.
What is the InChIKey of 3-[2-(3-chloro-2-methylphenyl)-1H-indol-5-yl]propanoic acid?
The InChIKey is MXGMFJSGIRRKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO2/c1-11-14(3-2-4-15(11)19)17-10-13-9-12(6-8-18(21)22)5-7-16(13)20-17/h2-5,7,9-10,20H,6,8H2,1H3,(H,21,22).
What are the key properties of 3-[2-(3-chloro-2-methylphenyl)-1H-indol-5-yl]propanoic acid?
3-[2-(3-chloro-2-methylphenyl)-1H-indol-5-yl]propanoic acid has a molecular weight of 313.78 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chloro-2-methylphenyl)-1H-indol-5-yl]propanoic acid is sourced from PubChem (CID 164613862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).