ethyl 4-[(3-formylindol-1-yl)methyl]benzoate

C19H17NO3 — CID 3585043

IUPACethyl 4-[(3-formylindol-1-yl)methyl]benzoate
SMILESCCOC(=O)c1ccc(Cn2cc(C=O)c3ccccc32)cc1
InChIInChI=1S/C19H17NO3/c1-2-23-19(22)15-9-7-14(8-10-15)11-20-12-16(13-21)17-5-3-4-6-18(17)20/h3-10,12-13H,2,11H2,1H3
InChIKeyJLMPFHDSLQEMQK-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.68
Rot. Bonds5

About ethyl 4-[(3-formylindol-1-yl)methyl]benzoate

ethyl 4-[(3-formylindol-1-yl)methyl]benzoate (PubChem CID 3585043) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is ethyl 4-[(3-formylindol-1-yl)methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3-formylindol-1-yl)methyl]benzoate
PubChem CID3585043
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Nameethyl 4-[(3-formylindol-1-yl)methyl]benzoate
SMILESCCOC(=O)c1ccc(Cn2cc(C=O)c3ccccc32)cc1
InChIInChI=1S/C19H17NO3/c1-2-23-19(22)15-9-7-14(8-10-15)11-20-12-16(13-21)17-5-3-4-6-18(17)20/h3-10,12-13H,2,11H2,1H3
InChIKeyJLMPFHDSLQEMQK-UHFFFAOYSA-N
XLogP3.68
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 122188100
1-[(4-chlorophenyl)methyl]indole-3-carbaldehyde
CID 872445
methyl 4-[(3-methylindol-1-yl)methyl]benzoate
CID 43316679
ethyl 4-[(1-ethylindol-3-yl)methylideneamino]benzoate
CID 23476830
methyl 4-[(7-ethyl-3-formylindol-1-yl)methyl]benzoate
CID 4090698
ethyl 2-[4-[(3-formylindol-1-yl)methyl]triazol-1-yl]acetate
CID 155884554
ethyl 4-[1-(1-benzylindol-3-yl)-3-(1-formylcyclopropyl)-3-phenylpropa-1,2-dienyl]benzoate
CID 46223519
1-[2-(4-methylphenyl)-2-oxoethyl]indole-3-carbaldehyde
CID 176509047
1-[(4-phenylmethoxyphenyl)methyl]indole-3-carbaldehyde
CID 18973550
ethyl 5-(1-benzylindol-3-yl)-2-ethylpenta-2,4-dienoate
CID 54300784
1-[(4-nitrophenyl)methyl]indole-3-carbaldehyde
CID 883381
ethyl 2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-1-benzothiophene-3-carboxylate
CID 23803768

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-formylindol-1-yl)methyl]benzoate?
The IUPAC name of ethyl 4-[(3-formylindol-1-yl)methyl]benzoate (CID 3585043) is ethyl 4-[(3-formylindol-1-yl)methyl]benzoate.
What is the SMILES notation for ethyl 4-[(3-formylindol-1-yl)methyl]benzoate?
The canonical SMILES for ethyl 4-[(3-formylindol-1-yl)methyl]benzoate is CCOC(=O)c1ccc(Cn2cc(C=O)c3ccccc32)cc1.
What is the InChIKey of ethyl 4-[(3-formylindol-1-yl)methyl]benzoate?
The InChIKey is JLMPFHDSLQEMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3/c1-2-23-19(22)15-9-7-14(8-10-15)11-20-12-16(13-21)17-5-3-4-6-18(17)20/h3-10,12-13H,2,11H2,1H3.
What are the key properties of ethyl 4-[(3-formylindol-1-yl)methyl]benzoate?
ethyl 4-[(3-formylindol-1-yl)methyl]benzoate has a molecular weight of 307.35 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-formylindol-1-yl)methyl]benzoate is sourced from PubChem (CID 3585043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).