2-(5-chloro-1-methylindol-3-yl)propanoic acid

C12H12ClNO2 — CID 18175124

IUPAC2-(5-chloro-1-methylindol-3-yl)propanoic acid
SMILESCC(C(=O)O)c1cn(C)c2ccc(Cl)cc12
InChIInChI=1S/C12H12ClNO2/c1-7(12(15)16)10-6-14(2)11-4-3-8(13)5-9(10)11/h3-7H,1-2H3,(H,15,16)
InChIKeyWADREAQNAZMSEW-UHFFFAOYSA-N
MW237.69 g/mol
LogP3.02
Rot. Bonds2

About 2-(5-chloro-1-methylindol-3-yl)propanoic acid

2-(5-chloro-1-methylindol-3-yl)propanoic acid (PubChem CID 18175124) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is 2-(5-chloro-1-methylindol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(5-chloro-1-methylindol-3-yl)propanoic acid
PubChem CID18175124
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Name2-(5-chloro-1-methylindol-3-yl)propanoic acid
SMILESCC(C(=O)O)c1cn(C)c2ccc(Cl)cc12
InChIInChI=1S/C12H12ClNO2/c1-7(12(15)16)10-6-14(2)11-4-3-8(13)5-9(10)11/h3-7H,1-2H3,(H,15,16)
InChIKeyWADREAQNAZMSEW-UHFFFAOYSA-N
XLogP3.02
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1-methylindol-3-yl)propanoic acid?
The IUPAC name of 2-(5-chloro-1-methylindol-3-yl)propanoic acid (CID 18175124) is 2-(5-chloro-1-methylindol-3-yl)propanoic acid.
What is the SMILES notation for 2-(5-chloro-1-methylindol-3-yl)propanoic acid?
The canonical SMILES for 2-(5-chloro-1-methylindol-3-yl)propanoic acid is CC(C(=O)O)c1cn(C)c2ccc(Cl)cc12.
What is the InChIKey of 2-(5-chloro-1-methylindol-3-yl)propanoic acid?
The InChIKey is WADREAQNAZMSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2/c1-7(12(15)16)10-6-14(2)11-4-3-8(13)5-9(10)11/h3-7H,1-2H3,(H,15,16).
What are the key properties of 2-(5-chloro-1-methylindol-3-yl)propanoic acid?
2-(5-chloro-1-methylindol-3-yl)propanoic acid has a molecular weight of 237.69 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1-methylindol-3-yl)propanoic acid is sourced from PubChem (CID 18175124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).