ethyl 1-[(3-cyanophenyl)methyl]-4-hydroxyindole-2-carboxylate

C19H16N2O3 — CID 54202309

IUPACethyl 1-[(3-cyanophenyl)methyl]-4-hydroxyindole-2-carboxylate
SMILESCCOC(=O)c1cc2c(O)cccc2n1Cc1cccc(C#N)c1
InChIInChI=1S/C19H16N2O3/c1-2-24-19(23)17-10-15-16(7-4-8-18(15)22)21(17)12-14-6-3-5-13(9-14)11-20/h3-10,22H,2,12H2,1H3
InChIKeyPQCRDTARTLISMR-UHFFFAOYSA-N
MW320.35 g/mol
LogP3.44
Rot. Bonds4

About ethyl 1-[(3-cyanophenyl)methyl]-4-hydroxyindole-2-carboxylate

ethyl 1-[(3-cyanophenyl)methyl]-4-hydroxyindole-2-carboxylate (PubChem CID 54202309) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is ethyl 1-[(3-cyanophenyl)methyl]-4-hydroxyindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-cyanophenyl)methyl]-4-hydroxyindole-2-carboxylate
PubChem CID54202309
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Nameethyl 1-[(3-cyanophenyl)methyl]-4-hydroxyindole-2-carboxylate
SMILESCCOC(=O)c1cc2c(O)cccc2n1Cc1cccc(C#N)c1
InChIInChI=1S/C19H16N2O3/c1-2-24-19(23)17-10-15-16(7-4-8-18(15)22)21(17)12-14-6-3-5-13(9-14)11-20/h3-10,22H,2,12H2,1H3
InChIKeyPQCRDTARTLISMR-UHFFFAOYSA-N
XLogP3.44
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-cyanophenyl)methyl]-4-hydroxy-N-(naphthalen-1-ylmethyl)indole-2-carboxamide
CID 10950077
methyl 1-benzyl-4-hydroxyindole-2-carboxylate
CID 18522126
ethyl 5-amino-1-[(3-cyanophenyl)methyl]-2-methylimidazole-4-carboxylate
CID 62314775
1-[(3,4-dichlorophenyl)methyl]-2-ethoxycarbonylindole-4-diazonium
CID 18522124
1-[(3-cyanophenyl)methyl]indole-2-carboxamide
CID 11832625
ethyl 4-bromo-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate
CID 22311024
ethyl 4-[(4-cyanophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate
CID 1449812
ethyl 6-cyano-1-(2-fluoroethyl)indole-2-carboxylate
CID 142633823
1-[(3-cyanophenyl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]-4-methoxyindole-2-carboxamide
CID 10906011
[4-[[[1-[(3-cyanophenyl)methyl]-4-methylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium
CID 11038924
3-[(3-ethyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile
CID 115576478
N-[(3-carbamimidoylphenyl)methyl]-1-[(3-cyanophenyl)methyl]-4-methylindole-2-carboxamide
CID 10949866

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-cyanophenyl)methyl]-4-hydroxyindole-2-carboxylate?
The IUPAC name of ethyl 1-[(3-cyanophenyl)methyl]-4-hydroxyindole-2-carboxylate (CID 54202309) is ethyl 1-[(3-cyanophenyl)methyl]-4-hydroxyindole-2-carboxylate.
What is the SMILES notation for ethyl 1-[(3-cyanophenyl)methyl]-4-hydroxyindole-2-carboxylate?
The canonical SMILES for ethyl 1-[(3-cyanophenyl)methyl]-4-hydroxyindole-2-carboxylate is CCOC(=O)c1cc2c(O)cccc2n1Cc1cccc(C#N)c1.
What is the InChIKey of ethyl 1-[(3-cyanophenyl)methyl]-4-hydroxyindole-2-carboxylate?
The InChIKey is PQCRDTARTLISMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3/c1-2-24-19(23)17-10-15-16(7-4-8-18(15)22)21(17)12-14-6-3-5-13(9-14)11-20/h3-10,22H,2,12H2,1H3.
What are the key properties of ethyl 1-[(3-cyanophenyl)methyl]-4-hydroxyindole-2-carboxylate?
ethyl 1-[(3-cyanophenyl)methyl]-4-hydroxyindole-2-carboxylate has a molecular weight of 320.35 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-cyanophenyl)methyl]-4-hydroxyindole-2-carboxylate is sourced from PubChem (CID 54202309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).