(3S)-4-methyl-3-(1-methylindol-3-yl)pentanal

C15H19NO — CID 86588400

IUPAC(3S)-4-methyl-3-(1-methylindol-3-yl)pentanal
SMILESCC(C)[C@H](CC=O)c1cn(C)c2ccccc12
InChIInChI=1S/C15H19NO/c1-11(2)12(8-9-17)14-10-16(3)15-7-5-4-6-13(14)15/h4-7,9-12H,8H2,1-3H3/t12-/m0/s1
InChIKeyQYKAHHPYSPPWIL-LBPRGKRZSA-N
MW229.32 g/mol
LogP3.51
Rot. Bonds4

About (3S)-4-methyl-3-(1-methylindol-3-yl)pentanal

(3S)-4-methyl-3-(1-methylindol-3-yl)pentanal (PubChem CID 86588400) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is (3S)-4-methyl-3-(1-methylindol-3-yl)pentanal.

Molecular Properties

Compound Name(3S)-4-methyl-3-(1-methylindol-3-yl)pentanal
PubChem CID86588400
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name(3S)-4-methyl-3-(1-methylindol-3-yl)pentanal
SMILESCC(C)[C@H](CC=O)c1cn(C)c2ccccc12
InChIInChI=1S/C15H19NO/c1-11(2)12(8-9-17)14-10-16(3)15-7-5-4-6-13(14)15/h4-7,9-12H,8H2,1-3H3/t12-/m0/s1
InChIKeyQYKAHHPYSPPWIL-LBPRGKRZSA-N
XLogP3.51
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 53.51
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

1-methyl-3-propan-2-ylindole
CID 10942942
3-(1-bromoethyl)-1-methylindole
CID 174852068
2-(1-methylindol-3-yl)butanal
CID 112709860
3-(1-chloroethyl)-1-methylindole
CID 174876256
1-methyl-3-(4-methylpentan-2-yl)indole
CID 129132134
2-methoxy-2-(1-methylindol-3-yl)acetaldehyde
CID 112709875
methanamine;2-(1-methylindol-3-yl)acetaldehyde
CID 145482195
2-methyl-6,6-bis(1-methylindol-3-yl)hexan-3-ol
CID 102282092
(1R)-1-(1-methylindol-3-yl)but-3-en-1-amine;hydrochloride
CID 171206886
6-(1-methylindol-3-yl)heptanoic acid
CID 112512728
1-methyl-3-[1-(1-methylindol-3-yl)butyl]indole
CID 22019303
(1R)-2-amino-1-(1-methylindol-3-yl)ethanol
CID 39238214

Frequently Asked Questions

What is the IUPAC name of (3S)-4-methyl-3-(1-methylindol-3-yl)pentanal?
The IUPAC name of (3S)-4-methyl-3-(1-methylindol-3-yl)pentanal (CID 86588400) is (3S)-4-methyl-3-(1-methylindol-3-yl)pentanal.
What is the SMILES notation for (3S)-4-methyl-3-(1-methylindol-3-yl)pentanal?
The canonical SMILES for (3S)-4-methyl-3-(1-methylindol-3-yl)pentanal is CC(C)[C@H](CC=O)c1cn(C)c2ccccc12.
What is the InChIKey of (3S)-4-methyl-3-(1-methylindol-3-yl)pentanal?
The InChIKey is QYKAHHPYSPPWIL-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19NO/c1-11(2)12(8-9-17)14-10-16(3)15-7-5-4-6-13(14)15/h4-7,9-12H,8H2,1-3H3/t12-/m0/s1.
What are the key properties of (3S)-4-methyl-3-(1-methylindol-3-yl)pentanal?
(3S)-4-methyl-3-(1-methylindol-3-yl)pentanal has a molecular weight of 229.32 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-methyl-3-(1-methylindol-3-yl)pentanal is sourced from PubChem (CID 86588400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).