1-[(4-iodophenyl)methyl]-2,3-dihydroindole-3-carboxylic acid

C16H14INO2 — CID 80565810

IUPAC1-[(4-iodophenyl)methyl]-2,3-dihydroindole-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(I)cc2)c2ccccc21
InChIInChI=1S/C16H14INO2/c17-12-7-5-11(6-8-12)9-18-10-14(16(19)20)13-3-1-2-4-15(13)18/h1-8,14H,9-10H2,(H,19,20)
InChIKeyHNOPCKVPJLLSGB-UHFFFAOYSA-N
MW379.20 g/mol
LogP3.48
Rot. Bonds3

About 1-[(4-iodophenyl)methyl]-2,3-dihydroindole-3-carboxylic acid

1-[(4-iodophenyl)methyl]-2,3-dihydroindole-3-carboxylic acid (PubChem CID 80565810) has the molecular formula C16H14INO2 and a molecular weight of 379.20 g/mol. Its IUPAC name is 1-[(4-iodophenyl)methyl]-2,3-dihydroindole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-iodophenyl)methyl]-2,3-dihydroindole-3-carboxylic acid
PubChem CID80565810
Molecular FormulaC16H14INO2
Molecular Weight379.20 g/mol
Exact Mass379.01
IUPAC Name1-[(4-iodophenyl)methyl]-2,3-dihydroindole-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(I)cc2)c2ccccc21
InChIInChI=1S/C16H14INO2/c17-12-7-5-11(6-8-12)9-18-10-14(16(19)20)13-3-1-2-4-15(13)18/h1-8,14H,9-10H2,(H,19,20)
InChIKeyHNOPCKVPJLLSGB-UHFFFAOYSA-N
XLogP3.48
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.20
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-methylphenyl)methyl]-2,3-dihydroindole-3-carboxylic acid
CID 80565498
1-(2-amino-2-oxoethyl)-2,3-dihydroindole-3-carboxylic acid
CID 80565297
1-(4-iodobenzoyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564506
2-[1-[(4-iodophenyl)methyl]-2,3-dihydroindol-3-yl]ethanamine
CID 65477648
1-[(E)-3-phenylprop-2-enyl]-2,3-dihydroindole-3-carboxylic acid
CID 80563415
1-[(3-methyl-2-pyridinyl)methyl]-2,3-dihydroindole-3-carboxylic acid
CID 115982221
1-[(4-bromothiophen-2-yl)methyl]-2,3-dihydroindole-3-carboxylic acid
CID 80565505
1-[2-(dimethylamino)ethyl]-2,3-dihydroindole-3-carboxylic acid
CID 80565757
1-[2-(methylamino)-2-oxoethyl]-2,3-dihydroindole-3-carboxylic acid
CID 80565760
1-(4-cyanobutyl)-2,3-dihydroindole-3-carboxylic acid
CID 80565678
1-[(4-fluoro-2-methylphenyl)methyl]-2,3-dihydroindole-3-carboxylic acid
CID 114346535
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,3-dihydroindole-3-carboxylic acid
CID 80565615

Frequently Asked Questions

What is the IUPAC name of 1-[(4-iodophenyl)methyl]-2,3-dihydroindole-3-carboxylic acid?
The IUPAC name of 1-[(4-iodophenyl)methyl]-2,3-dihydroindole-3-carboxylic acid (CID 80565810) is 1-[(4-iodophenyl)methyl]-2,3-dihydroindole-3-carboxylic acid.
What is the SMILES notation for 1-[(4-iodophenyl)methyl]-2,3-dihydroindole-3-carboxylic acid?
The canonical SMILES for 1-[(4-iodophenyl)methyl]-2,3-dihydroindole-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(I)cc2)c2ccccc21.
What is the InChIKey of 1-[(4-iodophenyl)methyl]-2,3-dihydroindole-3-carboxylic acid?
The InChIKey is HNOPCKVPJLLSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14INO2/c17-12-7-5-11(6-8-12)9-18-10-14(16(19)20)13-3-1-2-4-15(13)18/h1-8,14H,9-10H2,(H,19,20).
What are the key properties of 1-[(4-iodophenyl)methyl]-2,3-dihydroindole-3-carboxylic acid?
1-[(4-iodophenyl)methyl]-2,3-dihydroindole-3-carboxylic acid has a molecular weight of 379.20 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-iodophenyl)methyl]-2,3-dihydroindole-3-carboxylic acid is sourced from PubChem (CID 80565810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).