1,2,5-trimethyl-N-[(E)-4-oxopent-2-enyl]indole-3-carboxamide

C17H20N2O2 — CID 118667765

IUPAC1,2,5-trimethyl-N-[(E)-4-oxopent-2-enyl]indole-3-carboxamide
SMILESCC(=O)/C=C/CNC(=O)c1c(C)n(C)c2ccc(C)cc12
InChIInChI=1S/C17H20N2O2/c1-11-7-8-15-14(10-11)16(13(3)19(15)4)17(21)18-9-5-6-12(2)20/h5-8,10H,9H2,1-4H3,(H,18,21)/b6-5+
InChIKeyPKRHZQPBAWWLHN-AATRIKPKSA-N
MW284.36 g/mol
LogP2.67
Rot. Bonds4

About 1,2,5-trimethyl-N-[(E)-4-oxopent-2-enyl]indole-3-carboxamide

1,2,5-trimethyl-N-[(E)-4-oxopent-2-enyl]indole-3-carboxamide (PubChem CID 118667765) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 1,2,5-trimethyl-N-[(E)-4-oxopent-2-enyl]indole-3-carboxamide.

Molecular Properties

Compound Name1,2,5-trimethyl-N-[(E)-4-oxopent-2-enyl]indole-3-carboxamide
PubChem CID118667765
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name1,2,5-trimethyl-N-[(E)-4-oxopent-2-enyl]indole-3-carboxamide
SMILESCC(=O)/C=C/CNC(=O)c1c(C)n(C)c2ccc(C)cc12
InChIInChI=1S/C17H20N2O2/c1-11-7-8-15-14(10-11)16(13(3)19(15)4)17(21)18-9-5-6-12(2)20/h5-8,10H,9H2,1-4H3,(H,18,21)/b6-5+
InChIKeyPKRHZQPBAWWLHN-AATRIKPKSA-N
XLogP2.67
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,5-trimethyl-N-[(E)-4-oxopent-2-enyl]indole-3-carboxamide?
The IUPAC name of 1,2,5-trimethyl-N-[(E)-4-oxopent-2-enyl]indole-3-carboxamide (CID 118667765) is 1,2,5-trimethyl-N-[(E)-4-oxopent-2-enyl]indole-3-carboxamide.
What is the SMILES notation for 1,2,5-trimethyl-N-[(E)-4-oxopent-2-enyl]indole-3-carboxamide?
The canonical SMILES for 1,2,5-trimethyl-N-[(E)-4-oxopent-2-enyl]indole-3-carboxamide is CC(=O)/C=C/CNC(=O)c1c(C)n(C)c2ccc(C)cc12.
What is the InChIKey of 1,2,5-trimethyl-N-[(E)-4-oxopent-2-enyl]indole-3-carboxamide?
The InChIKey is PKRHZQPBAWWLHN-AATRIKPKSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-11-7-8-15-14(10-11)16(13(3)19(15)4)17(21)18-9-5-6-12(2)20/h5-8,10H,9H2,1-4H3,(H,18,21)/b6-5+.
What are the key properties of 1,2,5-trimethyl-N-[(E)-4-oxopent-2-enyl]indole-3-carboxamide?
1,2,5-trimethyl-N-[(E)-4-oxopent-2-enyl]indole-3-carboxamide has a molecular weight of 284.36 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5-trimethyl-N-[(E)-4-oxopent-2-enyl]indole-3-carboxamide is sourced from PubChem (CID 118667765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).