1-[(3-fluorophenyl)methyl]-5-iodoindole-2-carboxylic acid

C16H11FINO2 — CID 66850442

IUPAC1-[(3-fluorophenyl)methyl]-5-iodoindole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(I)ccc2n1Cc1cccc(F)c1
InChIInChI=1S/C16H11FINO2/c17-12-3-1-2-10(6-12)9-19-14-5-4-13(18)7-11(14)8-15(19)16(20)21/h1-8H,9H2,(H,20,21)
InChIKeyVPMLBSRWCNKMGW-UHFFFAOYSA-N
MW395.17 g/mol
LogP4.13
Rot. Bonds3

About 1-[(3-fluorophenyl)methyl]-5-iodoindole-2-carboxylic acid

1-[(3-fluorophenyl)methyl]-5-iodoindole-2-carboxylic acid (PubChem CID 66850442) has the molecular formula C16H11FINO2 and a molecular weight of 395.17 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-5-iodoindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-5-iodoindole-2-carboxylic acid
PubChem CID66850442
Molecular FormulaC16H11FINO2
Molecular Weight395.17 g/mol
Exact Mass394.98
IUPAC Name1-[(3-fluorophenyl)methyl]-5-iodoindole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(I)ccc2n1Cc1cccc(F)c1
InChIInChI=1S/C16H11FINO2/c17-12-3-1-2-10(6-12)9-19-14-5-4-13(18)7-11(14)8-15(19)16(20)21/h1-8H,9H2,(H,20,21)
InChIKeyVPMLBSRWCNKMGW-UHFFFAOYSA-N
XLogP4.13
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.17
LogP ≤ 54.13
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

5-fluoro-1-[(3-fluorophenyl)methyl]indole-2-carboxylic acid
CID 57431513
ethyl 1-[(3-fluorophenyl)methyl]-5-iodoindole-2-carboxylate
CID 66850777
5-fluoro-1-[(3-nitrophenyl)methyl]indole-2-carboxylic acid
CID 22310932
1-[(3-fluorophenyl)methyl]-7-methylindole-2-carboxylic acid
CID 83968451
1-[(3-chlorophenyl)methyl]-6-fluoroindole-2-carboxylic acid
CID 22310949
5-[(3-fluorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid
CID 118159806
4-ethoxy-1-[(3-fluorophenyl)methyl]indole-2-carboxylic acid
CID 42803250
1-[(3-chlorophenyl)methyl]indole-2-carboxylic acid
CID 22310877
5-[(4-fluorobenzoyl)amino]-1-[(3-fluorophenyl)methyl]indole-2-carboxamide
CID 91634972
1-[(4-bromo-3-fluorophenyl)methyl]-5-hydroxyindole-2-carboxylic acid
CID 10133343
3-[(3-fluorophenyl)methyl]-6-iodo-1-methylquinazoline-2,4-dione
CID 22281876
N-[6-(dimethylamino)-4-methyl-3-pyridinyl]-5-fluoro-1-[(3-fluorophenyl)methyl]indole-2-carboxamide
CID 68929763

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-5-iodoindole-2-carboxylic acid?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-5-iodoindole-2-carboxylic acid (CID 66850442) is 1-[(3-fluorophenyl)methyl]-5-iodoindole-2-carboxylic acid.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-5-iodoindole-2-carboxylic acid?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-5-iodoindole-2-carboxylic acid is O=C(O)c1cc2cc(I)ccc2n1Cc1cccc(F)c1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-5-iodoindole-2-carboxylic acid?
The InChIKey is VPMLBSRWCNKMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FINO2/c17-12-3-1-2-10(6-12)9-19-14-5-4-13(18)7-11(14)8-15(19)16(20)21/h1-8H,9H2,(H,20,21).
What are the key properties of 1-[(3-fluorophenyl)methyl]-5-iodoindole-2-carboxylic acid?
1-[(3-fluorophenyl)methyl]-5-iodoindole-2-carboxylic acid has a molecular weight of 395.17 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-5-iodoindole-2-carboxylic acid is sourced from PubChem (CID 66850442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).