1-[(4-iodophenyl)methyl]indole-5-carboxylic acid

C16H12INO2 — CID 65477829

IUPAC1-[(4-iodophenyl)methyl]indole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(ccn2Cc2ccc(I)cc2)c1
InChIInChI=1S/C16H12INO2/c17-14-4-1-11(2-5-14)10-18-8-7-12-9-13(16(19)20)3-6-15(12)18/h1-9H,10H2,(H,19,20)
InChIKeyMFRADKPQCWWLOY-UHFFFAOYSA-N
MW377.18 g/mol
LogP3.99
Rot. Bonds3

About 1-[(4-iodophenyl)methyl]indole-5-carboxylic acid

1-[(4-iodophenyl)methyl]indole-5-carboxylic acid (PubChem CID 65477829) has the molecular formula C16H12INO2 and a molecular weight of 377.18 g/mol. Its IUPAC name is 1-[(4-iodophenyl)methyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(4-iodophenyl)methyl]indole-5-carboxylic acid
PubChem CID65477829
Molecular FormulaC16H12INO2
Molecular Weight377.18 g/mol
Exact Mass376.99
IUPAC Name1-[(4-iodophenyl)methyl]indole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(ccn2Cc2ccc(I)cc2)c1
InChIInChI=1S/C16H12INO2/c17-14-4-1-11(2-5-14)10-18-8-7-12-9-13(16(19)20)3-6-15(12)18/h1-9H,10H2,(H,19,20)
InChIKeyMFRADKPQCWWLOY-UHFFFAOYSA-N
XLogP3.99
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.18
LogP ≤ 53.99
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-chlorophenyl)methyl]indole-5-carboxylic acid
CID 63748052
1-[(4-methoxyphenyl)methyl]indole-5-carboxylic acid
CID 63748947
4-[[5-(hydroxymethyl)indol-1-yl]methyl]benzoic acid
CID 102912731
4-[(5-chloroindol-1-yl)methyl]benzoic acid
CID 63879545
4-[(5-bromoindol-1-yl)methyl]benzoic acid
CID 4576218
1-[(5-bromo-3-pyridinyl)methyl]indole-5-carboxylic acid
CID 104798906
1-[[4-(aminomethyl)phenyl]methyl]indole-5-carboxamide
CID 171342626
1-(2-oxopropyl)indole-5-carboxylic acid
CID 90317816
3-chloro-4-[1-[(4-methoxyphenyl)methyl]indol-5-yl]oxybenzoic acid
CID 10787582
1-[(2-cyano-4-pyridinyl)methyl]indole-5-carboxylic acid
CID 63881963
2-(1-benzylindol-5-yl)acetic acid
CID 71441824
1-[[4-(phenylcarbamoyl)phenyl]methyl]indole-5-carboxamide
CID 90075227

Frequently Asked Questions

What is the IUPAC name of 1-[(4-iodophenyl)methyl]indole-5-carboxylic acid?
The IUPAC name of 1-[(4-iodophenyl)methyl]indole-5-carboxylic acid (CID 65477829) is 1-[(4-iodophenyl)methyl]indole-5-carboxylic acid.
What is the SMILES notation for 1-[(4-iodophenyl)methyl]indole-5-carboxylic acid?
The canonical SMILES for 1-[(4-iodophenyl)methyl]indole-5-carboxylic acid is O=C(O)c1ccc2c(ccn2Cc2ccc(I)cc2)c1.
What is the InChIKey of 1-[(4-iodophenyl)methyl]indole-5-carboxylic acid?
The InChIKey is MFRADKPQCWWLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12INO2/c17-14-4-1-11(2-5-14)10-18-8-7-12-9-13(16(19)20)3-6-15(12)18/h1-9H,10H2,(H,19,20).
What are the key properties of 1-[(4-iodophenyl)methyl]indole-5-carboxylic acid?
1-[(4-iodophenyl)methyl]indole-5-carboxylic acid has a molecular weight of 377.18 g/mol, XLogP of 3.99, 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]indole-5-carboxylic acid is sourced from PubChem (CID 65477829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).