1-benzyl-5-methoxy-4-[(E)-3-oxoprop-1-enyl]indole-3-carbaldehyde

C20H17NO3 — CID 134948594

IUPAC1-benzyl-5-methoxy-4-[(E)-3-oxoprop-1-enyl]indole-3-carbaldehyde
SMILESCOc1ccc2c(c(C=O)cn2Cc2ccccc2)c1/C=C/C=O
InChIInChI=1S/C20H17NO3/c1-24-19-10-9-18-20(17(19)8-5-11-22)16(14-23)13-21(18)12-15-6-3-2-4-7-15/h2-11,13-14H,12H2,1H3/b8-5+
InChIKeyBSHBIGINFFMWAF-VMPITWQZSA-N
MW319.36 g/mol
LogP3.72
Rot. Bonds6

About 1-benzyl-5-methoxy-4-[(E)-3-oxoprop-1-enyl]indole-3-carbaldehyde

1-benzyl-5-methoxy-4-[(E)-3-oxoprop-1-enyl]indole-3-carbaldehyde (PubChem CID 134948594) has the molecular formula C20H17NO3 and a molecular weight of 319.36 g/mol. Its IUPAC name is 1-benzyl-5-methoxy-4-[(E)-3-oxoprop-1-enyl]indole-3-carbaldehyde.

Molecular Properties

Compound Name1-benzyl-5-methoxy-4-[(E)-3-oxoprop-1-enyl]indole-3-carbaldehyde
PubChem CID134948594
Molecular FormulaC20H17NO3
Molecular Weight319.36 g/mol
Exact Mass319.12
IUPAC Name1-benzyl-5-methoxy-4-[(E)-3-oxoprop-1-enyl]indole-3-carbaldehyde
SMILESCOc1ccc2c(c(C=O)cn2Cc2ccccc2)c1/C=C/C=O
InChIInChI=1S/C20H17NO3/c1-24-19-10-9-18-20(17(19)8-5-11-22)16(14-23)13-21(18)12-15-6-3-2-4-7-15/h2-11,13-14H,12H2,1H3/b8-5+
InChIKeyBSHBIGINFFMWAF-VMPITWQZSA-N
XLogP3.72
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-methoxy-4-[(E)-3-oxoprop-1-enyl]indole-3-carbaldehyde?
The IUPAC name of 1-benzyl-5-methoxy-4-[(E)-3-oxoprop-1-enyl]indole-3-carbaldehyde (CID 134948594) is 1-benzyl-5-methoxy-4-[(E)-3-oxoprop-1-enyl]indole-3-carbaldehyde.
What is the SMILES notation for 1-benzyl-5-methoxy-4-[(E)-3-oxoprop-1-enyl]indole-3-carbaldehyde?
The canonical SMILES for 1-benzyl-5-methoxy-4-[(E)-3-oxoprop-1-enyl]indole-3-carbaldehyde is COc1ccc2c(c(C=O)cn2Cc2ccccc2)c1/C=C/C=O.
What is the InChIKey of 1-benzyl-5-methoxy-4-[(E)-3-oxoprop-1-enyl]indole-3-carbaldehyde?
The InChIKey is BSHBIGINFFMWAF-VMPITWQZSA-N. The full InChI is InChI=1S/C20H17NO3/c1-24-19-10-9-18-20(17(19)8-5-11-22)16(14-23)13-21(18)12-15-6-3-2-4-7-15/h2-11,13-14H,12H2,1H3/b8-5+.
What are the key properties of 1-benzyl-5-methoxy-4-[(E)-3-oxoprop-1-enyl]indole-3-carbaldehyde?
1-benzyl-5-methoxy-4-[(E)-3-oxoprop-1-enyl]indole-3-carbaldehyde has a molecular weight of 319.36 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-methoxy-4-[(E)-3-oxoprop-1-enyl]indole-3-carbaldehyde is sourced from PubChem (CID 134948594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).