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

C17H14INO2 — CID 3571200

IUPAC2-[5-iodo-2-(3-methylphenyl)-1H-indol-3-yl]acetic acid
SMILESCc1cccc(-c2[nH]c3ccc(I)cc3c2CC(=O)O)c1
InChIInChI=1S/C17H14INO2/c1-10-3-2-4-11(7-10)17-14(9-16(20)21)13-8-12(18)5-6-15(13)19-17/h2-8,19H,9H2,1H3,(H,20,21)
InChIKeyYLTWYYBCIRQETP-UHFFFAOYSA-N
MW391.21 g/mol
LogP4.38
Rot. Bonds3

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

2-[5-iodo-2-(3-methylphenyl)-1H-indol-3-yl]acetic acid (PubChem CID 3571200) has the molecular formula C17H14INO2 and a molecular weight of 391.21 g/mol. Its IUPAC name is 2-[5-iodo-2-(3-methylphenyl)-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-iodo-2-(3-methylphenyl)-1H-indol-3-yl]acetic acid
PubChem CID3571200
Molecular FormulaC17H14INO2
Molecular Weight391.21 g/mol
Exact Mass391.01
IUPAC Name2-[5-iodo-2-(3-methylphenyl)-1H-indol-3-yl]acetic acid
SMILESCc1cccc(-c2[nH]c3ccc(I)cc3c2CC(=O)O)c1
InChIInChI=1S/C17H14INO2/c1-10-3-2-4-11(7-10)17-14(9-16(20)21)13-8-12(18)5-6-15(13)19-17/h2-8,19H,9H2,1H3,(H,20,21)
InChIKeyYLTWYYBCIRQETP-UHFFFAOYSA-N
XLogP4.38
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.21
LogP ≤ 54.38
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-[2-(3-ethoxyphenyl)-5-iodo-1H-indol-3-yl]acetic acid
CID 3475473
2-[2-(3-chlorophenyl)-5-methyl-1H-indol-3-yl]acetic acid
CID 4309109
2-[2-(4-chlorophenyl)-5-iodo-1H-indol-3-yl]acetic acid
CID 3994534
2-[3-(4-aminobutyl)-2-(3-methylphenyl)-1H-indol-5-yl]acetic acid
CID 5027955
2-[4,7-dimethyl-2-(3-methylphenyl)-1H-indol-3-yl]acetic acid
CID 3667771
2-(5-methoxy-2-phenyl-1H-indol-3-yl)acetic acid
CID 3597167
2-[2-(4-ethoxyphenyl)-5-methyl-1H-indol-3-yl]acetic acid
CID 3935848
2-[2-(4-phenylphenyl)-5-propan-2-yl-1H-indol-3-yl]acetic acid
CID 4265168
2-[5-methoxy-7-methyl-2-(3-methylphenyl)-1H-indol-3-yl]acetic acid
CID 3914330
2-[2-(3-bromophenyl)-5-methoxy-1H-indol-3-yl]acetic acid
CID 4037576
2-[2-(3-bromophenyl)-1H-indol-3-yl]acetic acid
CID 3506906

Frequently Asked Questions

What is the IUPAC name of 2-[5-iodo-2-(3-methylphenyl)-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[5-iodo-2-(3-methylphenyl)-1H-indol-3-yl]acetic acid (CID 3571200) is 2-[5-iodo-2-(3-methylphenyl)-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-iodo-2-(3-methylphenyl)-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[5-iodo-2-(3-methylphenyl)-1H-indol-3-yl]acetic acid is Cc1cccc(-c2[nH]c3ccc(I)cc3c2CC(=O)O)c1.
What is the InChIKey of 2-[5-iodo-2-(3-methylphenyl)-1H-indol-3-yl]acetic acid?
The InChIKey is YLTWYYBCIRQETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14INO2/c1-10-3-2-4-11(7-10)17-14(9-16(20)21)13-8-12(18)5-6-15(13)19-17/h2-8,19H,9H2,1H3,(H,20,21).
What are the key properties of 2-[5-iodo-2-(3-methylphenyl)-1H-indol-3-yl]acetic acid?
2-[5-iodo-2-(3-methylphenyl)-1H-indol-3-yl]acetic acid has a molecular weight of 391.21 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-iodo-2-(3-methylphenyl)-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 3571200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).