ethyl 1-[(3-fluorophenyl)methyl]-5-iodoindole-2-carboxylate

C18H15FINO2 — CID 66850777

IUPACethyl 1-[(3-fluorophenyl)methyl]-5-iodoindole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(I)ccc2n1Cc1cccc(F)c1
InChIInChI=1S/C18H15FINO2/c1-2-23-18(22)17-10-13-9-15(20)6-7-16(13)21(17)11-12-4-3-5-14(19)8-12/h3-10H,2,11H2,1H3
InChIKeyGCVGSRXZNZFISC-UHFFFAOYSA-N
MW423.23 g/mol
LogP4.61
Rot. Bonds4

About ethyl 1-[(3-fluorophenyl)methyl]-5-iodoindole-2-carboxylate

ethyl 1-[(3-fluorophenyl)methyl]-5-iodoindole-2-carboxylate (PubChem CID 66850777) has the molecular formula C18H15FINO2 and a molecular weight of 423.23 g/mol. Its IUPAC name is ethyl 1-[(3-fluorophenyl)methyl]-5-iodoindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-fluorophenyl)methyl]-5-iodoindole-2-carboxylate
PubChem CID66850777
Molecular FormulaC18H15FINO2
Molecular Weight423.23 g/mol
Exact Mass423.01
IUPAC Nameethyl 1-[(3-fluorophenyl)methyl]-5-iodoindole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(I)ccc2n1Cc1cccc(F)c1
InChIInChI=1S/C18H15FINO2/c1-2-23-18(22)17-10-13-9-15(20)6-7-16(13)21(17)11-12-4-3-5-14(19)8-12/h3-10H,2,11H2,1H3
InChIKeyGCVGSRXZNZFISC-UHFFFAOYSA-N
XLogP4.61
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.23
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-fluorophenyl)methyl]-5-iodoindole-2-carboxylic acid
CID 66850442
ethyl 1-[(3,5-difluorophenyl)methyl]indole-2-carboxylate
CID 143638283
5-fluoro-1-[(3-fluorophenyl)methyl]indole-2-carboxylic acid
CID 57431513
ethyl 1-[(7-fluoronaphthalen-1-yl)methyl]-5-methylindole-2-carboxylate
CID 68580497
ethyl 5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
CID 68699963
ethyl 5-acetyloxy-1-[(3-chlorophenyl)methyl]indole-2-carboxylate
CID 22718732
ethyl 5-fluoro-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylate
CID 15978861
ethyl 5-fluoro-1-[(3-methyl-2-pyridinyl)methyl]indole-2-carboxylate
CID 15979106
ethyl 5-fluoro-1-(2-methylpropyl)indole-2-carboxylate
CID 146348691
ethyl 1-[(4-methylphenyl)methyl]indole-2-carboxylate
CID 155536959
ethyl 6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
CID 58102329
ethyl 5-fluoro-1-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]indole-2-carboxylate
CID 68714563

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-fluorophenyl)methyl]-5-iodoindole-2-carboxylate?
The IUPAC name of ethyl 1-[(3-fluorophenyl)methyl]-5-iodoindole-2-carboxylate (CID 66850777) is ethyl 1-[(3-fluorophenyl)methyl]-5-iodoindole-2-carboxylate.
What is the SMILES notation for ethyl 1-[(3-fluorophenyl)methyl]-5-iodoindole-2-carboxylate?
The canonical SMILES for ethyl 1-[(3-fluorophenyl)methyl]-5-iodoindole-2-carboxylate is CCOC(=O)c1cc2cc(I)ccc2n1Cc1cccc(F)c1.
What is the InChIKey of ethyl 1-[(3-fluorophenyl)methyl]-5-iodoindole-2-carboxylate?
The InChIKey is GCVGSRXZNZFISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FINO2/c1-2-23-18(22)17-10-13-9-15(20)6-7-16(13)21(17)11-12-4-3-5-14(19)8-12/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 1-[(3-fluorophenyl)methyl]-5-iodoindole-2-carboxylate?
ethyl 1-[(3-fluorophenyl)methyl]-5-iodoindole-2-carboxylate has a molecular weight of 423.23 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-fluorophenyl)methyl]-5-iodoindole-2-carboxylate is sourced from PubChem (CID 66850777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).