2-[1-(1-benzofuran-3-yl)ethyl]-1H-indole-3-carbaldehyde;2-[1H-indol-3-yl(methoxy)methyl]-1H-indole-3-carbaldehyde

C38H31N3O4 — CID 153352965

IUPAC2-[1-(1-benzofuran-3-yl)ethyl]-1H-indole-3-carbaldehyde;2-[1H-indol-3-yl(methoxy)methyl]-1H-indole-3-carbaldehyde
SMILESCC(c1[nH]c2ccccc2c1C=O)c1coc2ccccc12.COC(c1[nH]c2ccccc2c1C=O)c1c[nH]c2ccccc12
InChIInChI=1S/C19H16N2O2.C19H15NO2/c1-23-19(14-10-20-16-8-4-2-6-12(14)16)18-15(11-22)13-7-3-5-9-17(13)21-18;1-12(16-11-22-18-9-5-3-7-14(16)18)19-15(10-21)13-6-2-4-8-17(13)20-19/h2-11,19-21H,1H3;2-12,20H,1H3
InChIKeyIGQUUNSLDGXDAP-UHFFFAOYSA-N
MW593.68 g/mol
LogP9.08
Rot. Bonds7

About 2-[1-(1-benzofuran-3-yl)ethyl]-1H-indole-3-carbaldehyde;2-[1H-indol-3-yl(methoxy)methyl]-1H-indole-3-carbaldehyde

2-[1-(1-benzofuran-3-yl)ethyl]-1H-indole-3-carbaldehyde;2-[1H-indol-3-yl(methoxy)methyl]-1H-indole-3-carbaldehyde (PubChem CID 153352965) has the molecular formula C38H31N3O4 and a molecular weight of 593.68 g/mol. Its IUPAC name is 2-[1-(1-benzofuran-3-yl)ethyl]-1H-indole-3-carbaldehyde;2-[1H-indol-3-yl(methoxy)methyl]-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name2-[1-(1-benzofuran-3-yl)ethyl]-1H-indole-3-carbaldehyde;2-[1H-indol-3-yl(methoxy)methyl]-1H-indole-3-carbaldehyde
PubChem CID153352965
Molecular FormulaC38H31N3O4
Molecular Weight593.68 g/mol
Exact Mass593.23
IUPAC Name2-[1-(1-benzofuran-3-yl)ethyl]-1H-indole-3-carbaldehyde;2-[1H-indol-3-yl(methoxy)methyl]-1H-indole-3-carbaldehyde
SMILESCC(c1[nH]c2ccccc2c1C=O)c1coc2ccccc12.COC(c1[nH]c2ccccc2c1C=O)c1c[nH]c2ccccc12
InChIInChI=1S/C19H16N2O2.C19H15NO2/c1-23-19(14-10-20-16-8-4-2-6-12(14)16)18-15(11-22)13-7-3-5-9-17(13)21-18;1-12(16-11-22-18-9-5-3-7-14(16)18)19-15(10-21)13-6-2-4-8-17(13)20-19/h2-11,19-21H,1H3;2-12,20H,1H3
InChIKeyIGQUUNSLDGXDAP-UHFFFAOYSA-N
XLogP9.08
TPSA103.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.68
LogP ≤ 59.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(benzyloxy)-1H-indole-3-carbaldehyde
CID 7015846
(3Z)-5-(5-{[(2S)-2-amino-3-(1H-indol-3-yl)propyl]oxy}pyridin-3-yl)-3-(furan-2-ylmethylidene)-1,3-dihydro-2H-indol-2-one
CID 11751896
(3Z)-5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3-[(5-methylfuran-2-yl)methylidene]-2,3-dihydro-1H-indol-2-one
CID 23647568
(3Z)-5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3-(1H-indol-3-ylmethylidene)-2,3-dihydro-1H-indol-2-one
CID 23647564
(3Z)-5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3-[(4,5-dimethylfuran-2-yl)methylidene]-2,3-dihydro-1H-indol-2-one
CID 23647569
(3E)-5-(5-{[(2S)-2-amino-3-(1H-indol-3-yl)propyl]oxy}pyridin-3-yl)-3-(furan-2-ylmethylidene)-1,3-dihydro-2H-indol-2-one
CID 25023776
5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[1-(furan-2-yl)-2-methylpropan-2-yl]-1,3-dihydroindol-2-one
CID 44412860
5-(5-((S)-2-amino-3-(1H-indol-3-yl)propoxy)pyridin-3-yl)-3-(furan-2-yl)indolin-2-one
CID 45482057
5-(5-((S)-2-amino-3-(1H-indol-3-yl)propoxy)pyridin-3-yl)-3-(5-methylfuran-2-yl)indolin-2-one
CID 45482467
3-(Trifluoroacetyl)-4-[2-(benzylamino)ethoxy]-1H-indole
CID 9928915
3-(1-(2-(5-fluorobenzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
CID 11164277
5-fluoro-3-(1-(2-(5-fluorobenzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
CID 11188108

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-benzofuran-3-yl)ethyl]-1H-indole-3-carbaldehyde;2-[1H-indol-3-yl(methoxy)methyl]-1H-indole-3-carbaldehyde?
The IUPAC name of 2-[1-(1-benzofuran-3-yl)ethyl]-1H-indole-3-carbaldehyde;2-[1H-indol-3-yl(methoxy)methyl]-1H-indole-3-carbaldehyde (CID 153352965) is 2-[1-(1-benzofuran-3-yl)ethyl]-1H-indole-3-carbaldehyde;2-[1H-indol-3-yl(methoxy)methyl]-1H-indole-3-carbaldehyde.
What is the SMILES notation for 2-[1-(1-benzofuran-3-yl)ethyl]-1H-indole-3-carbaldehyde;2-[1H-indol-3-yl(methoxy)methyl]-1H-indole-3-carbaldehyde?
The canonical SMILES for 2-[1-(1-benzofuran-3-yl)ethyl]-1H-indole-3-carbaldehyde;2-[1H-indol-3-yl(methoxy)methyl]-1H-indole-3-carbaldehyde is CC(c1[nH]c2ccccc2c1C=O)c1coc2ccccc12.COC(c1[nH]c2ccccc2c1C=O)c1c[nH]c2ccccc12.
What is the InChIKey of 2-[1-(1-benzofuran-3-yl)ethyl]-1H-indole-3-carbaldehyde;2-[1H-indol-3-yl(methoxy)methyl]-1H-indole-3-carbaldehyde?
The InChIKey is IGQUUNSLDGXDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2.C19H15NO2/c1-23-19(14-10-20-16-8-4-2-6-12(14)16)18-15(11-22)13-7-3-5-9-17(13)21-18;1-12(16-11-22-18-9-5-3-7-14(16)18)19-15(10-21)13-6-2-4-8-17(13)20-19/h2-11,19-21H,1H3;2-12,20H,1H3.
What are the key properties of 2-[1-(1-benzofuran-3-yl)ethyl]-1H-indole-3-carbaldehyde;2-[1H-indol-3-yl(methoxy)methyl]-1H-indole-3-carbaldehyde?
2-[1-(1-benzofuran-3-yl)ethyl]-1H-indole-3-carbaldehyde;2-[1H-indol-3-yl(methoxy)methyl]-1H-indole-3-carbaldehyde has a molecular weight of 593.68 g/mol, XLogP of 9.08, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-benzofuran-3-yl)ethyl]-1H-indole-3-carbaldehyde;2-[1H-indol-3-yl(methoxy)methyl]-1H-indole-3-carbaldehyde is sourced from PubChem (CID 153352965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).