1-methyl-3-pent-4-enylindole-2-carbaldehyde

C15H17NO — CID 16723386

IUPAC1-methyl-3-pent-4-enylindole-2-carbaldehyde
SMILESC=CCCCc1c(C=O)n(C)c2ccccc12
InChIInChI=1S/C15H17NO/c1-3-4-5-8-13-12-9-6-7-10-14(12)16(2)15(13)11-17/h3,6-7,9-11H,1,4-5,8H2,2H3
InChIKeyWPCZYOIPFLZORF-UHFFFAOYSA-N
MW227.31 g/mol
LogP3.50
Rot. Bonds5

About 1-methyl-3-pent-4-enylindole-2-carbaldehyde

1-methyl-3-pent-4-enylindole-2-carbaldehyde (PubChem CID 16723386) has the molecular formula C15H17NO and a molecular weight of 227.31 g/mol. Its IUPAC name is 1-methyl-3-pent-4-enylindole-2-carbaldehyde.

Molecular Properties

Compound Name1-methyl-3-pent-4-enylindole-2-carbaldehyde
PubChem CID16723386
Molecular FormulaC15H17NO
Molecular Weight227.31 g/mol
Exact Mass227.13
IUPAC Name1-methyl-3-pent-4-enylindole-2-carbaldehyde
SMILESC=CCCCc1c(C=O)n(C)c2ccccc12
InChIInChI=1S/C15H17NO/c1-3-4-5-8-13-12-9-6-7-10-14(12)16(2)15(13)11-17/h3,6-7,9-11H,1,4-5,8H2,2H3
InChIKeyWPCZYOIPFLZORF-UHFFFAOYSA-N
XLogP3.50
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-methyl-3-pent-4-enylindole-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-but-3-enyl-2-[6-(3-but-3-enyl-1-methylindol-2-yl)-2-pyridinyl]-1-methylindole
CID 122208921
2-(2-formyl-1-methylindol-3-yl)sulfanylacetic acid
CID 11630181
2-but-3-enyl-3-ethynyl-1-methylindole
CID 102400826
2-deuteriocarbonyl-1-methylindole-3-carbaldehyde
CID 12584870
2-pent-4-enyl-4-phenyl-1-propyl-4H-pyridine-3-carbaldehyde
CID 11808581
3-[1-(4-chlorophenyl)prop-2-enylsulfonyl]-1-methylindole-2-carbaldehyde
CID 174634779
methyl (E)-3-(2-formyl-1-methylindol-3-yl)prop-2-enoate
CID 14642760
1,3-bis(hex-5-enyl)benzimidazol-2-one
CID 155329274
N-(2-ethenyl-1-methylindol-3-yl)methanimine
CID 142955095
1,3-bis(oct-7-enyl)benzimidazol-2-one
CID 155329209
1-methyl-3-pentyl-2-phenylindole
CID 102287854
2-[(E)-2-(dimethylamino)ethenyl]-1-methylindole-3-carbaldehyde;ethane
CID 91058510

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-pent-4-enylindole-2-carbaldehyde?
The IUPAC name of 1-methyl-3-pent-4-enylindole-2-carbaldehyde (CID 16723386) is 1-methyl-3-pent-4-enylindole-2-carbaldehyde.
What is the SMILES notation for 1-methyl-3-pent-4-enylindole-2-carbaldehyde?
The canonical SMILES for 1-methyl-3-pent-4-enylindole-2-carbaldehyde is C=CCCCc1c(C=O)n(C)c2ccccc12.
What is the InChIKey of 1-methyl-3-pent-4-enylindole-2-carbaldehyde?
The InChIKey is WPCZYOIPFLZORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO/c1-3-4-5-8-13-12-9-6-7-10-14(12)16(2)15(13)11-17/h3,6-7,9-11H,1,4-5,8H2,2H3.
What are the key properties of 1-methyl-3-pent-4-enylindole-2-carbaldehyde?
1-methyl-3-pent-4-enylindole-2-carbaldehyde has a molecular weight of 227.31 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-pent-4-enylindole-2-carbaldehyde is sourced from PubChem (CID 16723386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).