ethyl 4-[1-(1-benzylindol-3-yl)-3-(1-formylcyclopropyl)-3-phenylpropa-1,2-dienyl]benzoate

C37H31NO3 — CID 46223519

IUPACethyl 4-[1-(1-benzylindol-3-yl)-3-(1-formylcyclopropyl)-3-phenylpropa-1,2-dienyl]benzoate
SMILESCCOC(=O)c1ccc(C(=C=C(c2ccccc2)C2(C=O)CC2)c2cn(Cc3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C37H31NO3/c1-2-41-36(40)30-19-17-28(18-20-30)32(23-34(37(26-39)21-22-37)29-13-7-4-8-14-29)33-25-38(24-27-11-5-3-6-12-27)35-16-10-9-15-31(33)35/h3-20,25-26H,2,21-22,24H2,1H3
InChIKeyRMVDODKRYIXFEI-UHFFFAOYSA-N
MW537.66 g/mol
LogP7.96
Rot. Bonds9

About ethyl 4-[1-(1-benzylindol-3-yl)-3-(1-formylcyclopropyl)-3-phenylpropa-1,2-dienyl]benzoate

ethyl 4-[1-(1-benzylindol-3-yl)-3-(1-formylcyclopropyl)-3-phenylpropa-1,2-dienyl]benzoate (PubChem CID 46223519) has the molecular formula C37H31NO3 and a molecular weight of 537.66 g/mol. Its IUPAC name is ethyl 4-[1-(1-benzylindol-3-yl)-3-(1-formylcyclopropyl)-3-phenylpropa-1,2-dienyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[1-(1-benzylindol-3-yl)-3-(1-formylcyclopropyl)-3-phenylpropa-1,2-dienyl]benzoate
PubChem CID46223519
Molecular FormulaC37H31NO3
Molecular Weight537.66 g/mol
Exact Mass537.23
IUPAC Nameethyl 4-[1-(1-benzylindol-3-yl)-3-(1-formylcyclopropyl)-3-phenylpropa-1,2-dienyl]benzoate
SMILESCCOC(=O)c1ccc(C(=C=C(c2ccccc2)C2(C=O)CC2)c2cn(Cc3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C37H31NO3/c1-2-41-36(40)30-19-17-28(18-20-30)32(23-34(37(26-39)21-22-37)29-13-7-4-8-14-29)33-25-38(24-27-11-5-3-6-12-27)35-16-10-9-15-31(33)35/h3-20,25-26H,2,21-22,24H2,1H3
InChIKeyRMVDODKRYIXFEI-UHFFFAOYSA-N
XLogP7.96
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-[1-(1-benzylindol-3-yl)-3-(1-formylcyclopropyl)-3-phenylpropa-1,2-dienyl]benzoate with MolForge

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Related Compounds

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ethyl (E)-4-(1-benzylindol-3-yl)-4-hydroxy-2-oxobut-3-enoate
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(2,3,4,5,6-pentafluorophenyl) 1-benzylindole-3-carboxylate
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2-(dimethylamino)ethyl 1-benzylindole-3-carboxylate
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ethyl 2-[[3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 1181981
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CID 54300784
methyl 4-[(3-methylindol-1-yl)methyl]benzoate
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[1-[(4-fluorophenyl)methyl]indol-3-yl]-phenylmethanone
CID 963177
ethyl (1E,3E)-3-[(1-benzylindol-3-yl)-hydroxymethylidene]-2-(4-methylphenyl)-4-oxocyclooctene-1-carboxylate
CID 155662747
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(1-benzylindol-3-yl)-3-(1-formylcyclopropyl)-3-phenylpropa-1,2-dienyl]benzoate?
The IUPAC name of ethyl 4-[1-(1-benzylindol-3-yl)-3-(1-formylcyclopropyl)-3-phenylpropa-1,2-dienyl]benzoate (CID 46223519) is ethyl 4-[1-(1-benzylindol-3-yl)-3-(1-formylcyclopropyl)-3-phenylpropa-1,2-dienyl]benzoate.
What is the SMILES notation for ethyl 4-[1-(1-benzylindol-3-yl)-3-(1-formylcyclopropyl)-3-phenylpropa-1,2-dienyl]benzoate?
The canonical SMILES for ethyl 4-[1-(1-benzylindol-3-yl)-3-(1-formylcyclopropyl)-3-phenylpropa-1,2-dienyl]benzoate is CCOC(=O)c1ccc(C(=C=C(c2ccccc2)C2(C=O)CC2)c2cn(Cc3ccccc3)c3ccccc23)cc1.
What is the InChIKey of ethyl 4-[1-(1-benzylindol-3-yl)-3-(1-formylcyclopropyl)-3-phenylpropa-1,2-dienyl]benzoate?
The InChIKey is RMVDODKRYIXFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31NO3/c1-2-41-36(40)30-19-17-28(18-20-30)32(23-34(37(26-39)21-22-37)29-13-7-4-8-14-29)33-25-38(24-27-11-5-3-6-12-27)35-16-10-9-15-31(33)35/h3-20,25-26H,2,21-22,24H2,1H3.
What are the key properties of ethyl 4-[1-(1-benzylindol-3-yl)-3-(1-formylcyclopropyl)-3-phenylpropa-1,2-dienyl]benzoate?
ethyl 4-[1-(1-benzylindol-3-yl)-3-(1-formylcyclopropyl)-3-phenylpropa-1,2-dienyl]benzoate has a molecular weight of 537.66 g/mol, XLogP of 7.96, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(1-benzylindol-3-yl)-3-(1-formylcyclopropyl)-3-phenylpropa-1,2-dienyl]benzoate is sourced from PubChem (CID 46223519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).