2-(1-methylindol-3-yl)butanal

C13H15NO — CID 112709860

IUPAC2-(1-methylindol-3-yl)butanal
SMILESCCC(C=O)c1cn(C)c2ccccc12
InChIInChI=1S/C13H15NO/c1-3-10(9-15)12-8-14(2)13-7-5-4-6-11(12)13/h4-10H,3H2,1-2H3
InChIKeySVRYYUDERXUYCI-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.87
Rot. Bonds3

About 2-(1-methylindol-3-yl)butanal

2-(1-methylindol-3-yl)butanal (PubChem CID 112709860) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 2-(1-methylindol-3-yl)butanal.

Molecular Properties

Compound Name2-(1-methylindol-3-yl)butanal
PubChem CID112709860
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name2-(1-methylindol-3-yl)butanal
SMILESCCC(C=O)c1cn(C)c2ccccc12
InChIInChI=1S/C13H15NO/c1-3-10(9-15)12-8-14(2)13-7-5-4-6-11(12)13/h4-10H,3H2,1-2H3
InChIKeySVRYYUDERXUYCI-UHFFFAOYSA-N
XLogP2.87
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-2-(1-methylindol-3-yl)acetaldehyde
CID 112709875
1-methyl-3-propan-2-ylindole
CID 10942942
(3S)-4-methyl-3-(1-methylindol-3-yl)pentanal
CID 86588400
1-methyl-3-[1-(1-methylindol-3-yl)butyl]indole
CID 22019303
3-(1-bromoethyl)-1-methylindole
CID 174852068
3-(1-chloroethyl)-1-methylindole
CID 174876256
1-methyl-3-(4-methylpentan-2-yl)indole
CID 129132134
(1R)-2-amino-1-(1-methylindol-3-yl)ethanol
CID 39238214
3-hydroxy-3-(1-methylindol-3-yl)propanoic acid
CID 130117642
ethyl 3,3-bis(1-methylindol-3-yl)propanoate
CID 11566677
acetic acid;2-(1-methylindol-3-yl)-2-phenylethanamine
CID 75539416
2-amino-1-(1-methylindol-3-yl)ethanethiol
CID 116868623

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylindol-3-yl)butanal?
The IUPAC name of 2-(1-methylindol-3-yl)butanal (CID 112709860) is 2-(1-methylindol-3-yl)butanal.
What is the SMILES notation for 2-(1-methylindol-3-yl)butanal?
The canonical SMILES for 2-(1-methylindol-3-yl)butanal is CCC(C=O)c1cn(C)c2ccccc12.
What is the InChIKey of 2-(1-methylindol-3-yl)butanal?
The InChIKey is SVRYYUDERXUYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-3-10(9-15)12-8-14(2)13-7-5-4-6-11(12)13/h4-10H,3H2,1-2H3.
What are the key properties of 2-(1-methylindol-3-yl)butanal?
2-(1-methylindol-3-yl)butanal has a molecular weight of 201.27 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylindol-3-yl)butanal is sourced from PubChem (CID 112709860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).