2-[1-[(3-chlorophenyl)methyl]indol-3-yl]acetic acid

C17H14ClNO2 — CID 2764268

IUPAC2-[1-[(3-chlorophenyl)methyl]indol-3-yl]acetic acid
SMILESO=C(O)Cc1cn(Cc2cccc(Cl)c2)c2ccccc12
InChIInChI=1S/C17H14ClNO2/c18-14-5-3-4-12(8-14)10-19-11-13(9-17(20)21)15-6-1-2-7-16(15)19/h1-8,11H,9-10H2,(H,20,21)
InChIKeyBMZCMTIGPMYJKO-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.97
Rot. Bonds4

About 2-[1-[(3-chlorophenyl)methyl]indol-3-yl]acetic acid

2-[1-[(3-chlorophenyl)methyl]indol-3-yl]acetic acid (PubChem CID 2764268) has the molecular formula C17H14ClNO2 and a molecular weight of 299.76 g/mol. Its IUPAC name is 2-[1-[(3-chlorophenyl)methyl]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3-chlorophenyl)methyl]indol-3-yl]acetic acid
PubChem CID2764268
Molecular FormulaC17H14ClNO2
Molecular Weight299.76 g/mol
Exact Mass299.07
IUPAC Name2-[1-[(3-chlorophenyl)methyl]indol-3-yl]acetic acid
SMILESO=C(O)Cc1cn(Cc2cccc(Cl)c2)c2ccccc12
InChIInChI=1S/C17H14ClNO2/c18-14-5-3-4-12(8-14)10-19-11-13(9-17(20)21)15-6-1-2-7-16(15)19/h1-8,11H,9-10H2,(H,20,21)
InChIKeyBMZCMTIGPMYJKO-UHFFFAOYSA-N
XLogP3.97
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-chlorophenyl)methyl]indol-3-yl]acetic acid?
The IUPAC name of 2-[1-[(3-chlorophenyl)methyl]indol-3-yl]acetic acid (CID 2764268) is 2-[1-[(3-chlorophenyl)methyl]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3-chlorophenyl)methyl]indol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(3-chlorophenyl)methyl]indol-3-yl]acetic acid is O=C(O)Cc1cn(Cc2cccc(Cl)c2)c2ccccc12.
What is the InChIKey of 2-[1-[(3-chlorophenyl)methyl]indol-3-yl]acetic acid?
The InChIKey is BMZCMTIGPMYJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO2/c18-14-5-3-4-12(8-14)10-19-11-13(9-17(20)21)15-6-1-2-7-16(15)19/h1-8,11H,9-10H2,(H,20,21).
What are the key properties of 2-[1-[(3-chlorophenyl)methyl]indol-3-yl]acetic acid?
2-[1-[(3-chlorophenyl)methyl]indol-3-yl]acetic acid has a molecular weight of 299.76 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-chlorophenyl)methyl]indol-3-yl]acetic acid is sourced from PubChem (CID 2764268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).