4-(2-methyl-1H-indol-3-yl)octan-2-one

C17H23NO — CID 102114646

IUPAC4-(2-methyl-1H-indol-3-yl)octan-2-one
SMILESCCCCC(CC(C)=O)c1c(C)[nH]c2ccccc12
InChIInChI=1S/C17H23NO/c1-4-5-8-14(11-12(2)19)17-13(3)18-16-10-7-6-9-15(16)17/h6-7,9-10,14,18H,4-5,8,11H2,1-3H3
InChIKeyPWIYPSQILWSHPV-UHFFFAOYSA-N
MW257.38 g/mol
LogP4.73
Rot. Bonds6

About 4-(2-methyl-1H-indol-3-yl)octan-2-one

4-(2-methyl-1H-indol-3-yl)octan-2-one (PubChem CID 102114646) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is 4-(2-methyl-1H-indol-3-yl)octan-2-one.

Molecular Properties

Compound Name4-(2-methyl-1H-indol-3-yl)octan-2-one
PubChem CID102114646
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name4-(2-methyl-1H-indol-3-yl)octan-2-one
SMILESCCCCC(CC(C)=O)c1c(C)[nH]c2ccccc12
InChIInChI=1S/C17H23NO/c1-4-5-8-14(11-12(2)19)17-13(3)18-16-10-7-6-9-15(16)17/h6-7,9-10,14,18H,4-5,8,11H2,1-3H3
InChIKeyPWIYPSQILWSHPV-UHFFFAOYSA-N
XLogP4.73
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(2-methyl-1H-indol-3-yl)octan-2-one 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

(4R)-4-(2-methyl-1H-indol-3-yl)-4-phenylbutan-2-one
CID 101252963
(5S)-2-hydroxy-2-methyl-5-(2-methyl-1H-indol-3-yl)-7-phenylheptan-3-one
CID 102586676
(2S)-2-amino-3-(2-methyl-1H-indol-3-yl)hexanoic acid
CID 140944818
dimethyl 2-(2-methyl-1H-indol-3-yl)propanedioate
CID 10967266
1-(2-methyl-1H-indol-3-yl)pentan-1-one
CID 4682217
ethyl 2-(2-methyl-1H-indol-3-yl)-3-nitropentanoate
CID 11500460
2-amino-2-(2-methyl-1H-indol-3-yl)acetamide
CID 116850760
1-(2-methyl-1H-indol-3-yl)nonan-1-one
CID 65449117
2-(dimethylamino)-2-(2-methyl-1H-indol-3-yl)acetamide
CID 116914751
3-(dimethylamino)-3-(2-methyl-1H-indol-3-yl)propan-1-ol
CID 116907669
4-amino-4-(2-methyl-1H-indol-3-yl)butan-1-ol
CID 116861434
2-(2-methyl-1H-indol-3-yl)-4-(4-methylphenyl)-4-oxobutanoic acid
CID 2988001

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-1H-indol-3-yl)octan-2-one?
The IUPAC name of 4-(2-methyl-1H-indol-3-yl)octan-2-one (CID 102114646) is 4-(2-methyl-1H-indol-3-yl)octan-2-one.
What is the SMILES notation for 4-(2-methyl-1H-indol-3-yl)octan-2-one?
The canonical SMILES for 4-(2-methyl-1H-indol-3-yl)octan-2-one is CCCCC(CC(C)=O)c1c(C)[nH]c2ccccc12.
What is the InChIKey of 4-(2-methyl-1H-indol-3-yl)octan-2-one?
The InChIKey is PWIYPSQILWSHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO/c1-4-5-8-14(11-12(2)19)17-13(3)18-16-10-7-6-9-15(16)17/h6-7,9-10,14,18H,4-5,8,11H2,1-3H3.
What are the key properties of 4-(2-methyl-1H-indol-3-yl)octan-2-one?
4-(2-methyl-1H-indol-3-yl)octan-2-one has a molecular weight of 257.38 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1H-indol-3-yl)octan-2-one is sourced from PubChem (CID 102114646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).