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

C16H11ClINO2 — CID 3994534

IUPAC2-[2-(4-chlorophenyl)-5-iodo-1H-indol-3-yl]acetic acid
SMILESO=C(O)Cc1c(-c2ccc(Cl)cc2)[nH]c2ccc(I)cc12
InChIInChI=1S/C16H11ClINO2/c17-10-3-1-9(2-4-10)16-13(8-15(20)21)12-7-11(18)5-6-14(12)19-16/h1-7,19H,8H2,(H,20,21)
InChIKeyKRQDEHAJMSRYNE-UHFFFAOYSA-N
MW411.63 g/mol
LogP4.72
Rot. Bonds3

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

2-[2-(4-chlorophenyl)-5-iodo-1H-indol-3-yl]acetic acid (PubChem CID 3994534) has the molecular formula C16H11ClINO2 and a molecular weight of 411.63 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-5-iodo-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-5-iodo-1H-indol-3-yl]acetic acid
PubChem CID3994534
Molecular FormulaC16H11ClINO2
Molecular Weight411.63 g/mol
Exact Mass410.95
IUPAC Name2-[2-(4-chlorophenyl)-5-iodo-1H-indol-3-yl]acetic acid
SMILESO=C(O)Cc1c(-c2ccc(Cl)cc2)[nH]c2ccc(I)cc12
InChIInChI=1S/C16H11ClINO2/c17-10-3-1-9(2-4-10)16-13(8-15(20)21)12-7-11(18)5-6-14(12)19-16/h1-7,19H,8H2,(H,20,21)
InChIKeyKRQDEHAJMSRYNE-UHFFFAOYSA-N
XLogP4.72
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.63
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-bromophenyl)-5-iodo-1H-indol-3-yl]acetic acid
CID 4580222
2-[5-iodo-2-(3-methylphenyl)-1H-indol-3-yl]acetic acid
CID 3571200
2-[2-(3-ethoxyphenyl)-5-iodo-1H-indol-3-yl]acetic acid
CID 3475473
2-[7-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]acetic acid
CID 4262211
2-[7-bromo-2-(4-chlorophenyl)-1H-indol-3-yl]acetic acid
CID 43542803
2-[2-(3-chlorophenyl)-5-methyl-1H-indol-3-yl]acetic acid
CID 4309109
2-[5-chloro-2-(4-ethoxy-3-methoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3944744
2-[5-ethyl-2-(4-fluorophenyl)-1H-indol-3-yl]acetic acid
CID 5212090
2-[5-tert-butyl-2-(4-fluorophenyl)-1H-indol-3-yl]acetic acid
CID 3679279
3-(carboxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-indole-5-carboxylic acid
CID 3956737
2-[2-(4-phenylphenyl)-5-propan-2-yl-1H-indol-3-yl]acetic acid
CID 4265168
2-(5-methoxy-2-phenyl-1H-indol-3-yl)acetic acid
CID 3597167

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-5-iodo-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[2-(4-chlorophenyl)-5-iodo-1H-indol-3-yl]acetic acid (CID 3994534) is 2-[2-(4-chlorophenyl)-5-iodo-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-5-iodo-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[2-(4-chlorophenyl)-5-iodo-1H-indol-3-yl]acetic acid is O=C(O)Cc1c(-c2ccc(Cl)cc2)[nH]c2ccc(I)cc12.
What is the InChIKey of 2-[2-(4-chlorophenyl)-5-iodo-1H-indol-3-yl]acetic acid?
The InChIKey is KRQDEHAJMSRYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClINO2/c17-10-3-1-9(2-4-10)16-13(8-15(20)21)12-7-11(18)5-6-14(12)19-16/h1-7,19H,8H2,(H,20,21).
What are the key properties of 2-[2-(4-chlorophenyl)-5-iodo-1H-indol-3-yl]acetic acid?
2-[2-(4-chlorophenyl)-5-iodo-1H-indol-3-yl]acetic acid has a molecular weight of 411.63 g/mol, XLogP of 4.72, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-5-iodo-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 3994534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).