4-(7-ethyl-1,2-dimethylindol-3-yl)butan-2-one

C16H21NO — CID 82497423

IUPAC4-(7-ethyl-1,2-dimethylindol-3-yl)butan-2-one
SMILESCCc1cccc2c(CCC(C)=O)c(C)n(C)c12
InChIInChI=1S/C16H21NO/c1-5-13-7-6-8-15-14(10-9-11(2)18)12(3)17(4)16(13)15/h6-8H,5,9-10H2,1-4H3
InChIKeyFJPXLHAYVPNXJJ-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.57
Rot. Bonds4

About 4-(7-ethyl-1,2-dimethylindol-3-yl)butan-2-one

4-(7-ethyl-1,2-dimethylindol-3-yl)butan-2-one (PubChem CID 82497423) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 4-(7-ethyl-1,2-dimethylindol-3-yl)butan-2-one.

Molecular Properties

Compound Name4-(7-ethyl-1,2-dimethylindol-3-yl)butan-2-one
PubChem CID82497423
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name4-(7-ethyl-1,2-dimethylindol-3-yl)butan-2-one
SMILESCCc1cccc2c(CCC(C)=O)c(C)n(C)c12
InChIInChI=1S/C16H21NO/c1-5-13-7-6-8-15-14(10-9-11(2)18)12(3)17(4)16(13)15/h6-8H,5,9-10H2,1-4H3
InChIKeyFJPXLHAYVPNXJJ-UHFFFAOYSA-N
XLogP3.57
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-ethyl-1,2-dimethylindole-3-carboxylic acid
CID 82493307
1,2-dimethyl-3-propylindole-7-carboxylic acid
CID 83963608
3-(1,2-dimethyl-7-methylsulfanylindol-3-yl)propanoic acid
CID 126584285
3-(7-cyclopropyl-1,2-dimethylindol-3-yl)propanoic acid
CID 126583717
1-ethyl-9-methylcarbazole
CID 21455608
4-(5-bromo-1,2-dimethylindol-3-yl)butan-2-one
CID 82502307
2-(7-chloro-1,2-dimethylindol-3-yl)acetic acid
CID 82497008
5-(7-ethyl-1,2-dimethylindol-3-yl)-1,2-oxazol-3-amine
CID 84742263
2-(7-ethyl-1,2-dimethylindol-3-yl)propan-1-amine
CID 82495320
5-(7-ethyl-1,2-dimethylindol-3-yl)-1H-pyrazol-3-amine
CID 84742218
4-(7-chloro-4-methoxy-1,2-dimethylindol-3-yl)butan-2-one
CID 98035172
2-(7-ethyl-1-methylindol-3-yl)acetamide
CID 82493072

Frequently Asked Questions

What is the IUPAC name of 4-(7-ethyl-1,2-dimethylindol-3-yl)butan-2-one?
The IUPAC name of 4-(7-ethyl-1,2-dimethylindol-3-yl)butan-2-one (CID 82497423) is 4-(7-ethyl-1,2-dimethylindol-3-yl)butan-2-one.
What is the SMILES notation for 4-(7-ethyl-1,2-dimethylindol-3-yl)butan-2-one?
The canonical SMILES for 4-(7-ethyl-1,2-dimethylindol-3-yl)butan-2-one is CCc1cccc2c(CCC(C)=O)c(C)n(C)c12.
What is the InChIKey of 4-(7-ethyl-1,2-dimethylindol-3-yl)butan-2-one?
The InChIKey is FJPXLHAYVPNXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-5-13-7-6-8-15-14(10-9-11(2)18)12(3)17(4)16(13)15/h6-8H,5,9-10H2,1-4H3.
What are the key properties of 4-(7-ethyl-1,2-dimethylindol-3-yl)butan-2-one?
4-(7-ethyl-1,2-dimethylindol-3-yl)butan-2-one has a molecular weight of 243.35 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-ethyl-1,2-dimethylindol-3-yl)butan-2-one is sourced from PubChem (CID 82497423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).