1-(3-ethyl-2-propyl-2,3-dihydroindol-1-yl)-3,3-dimethylbutan-1-one

C19H29NO — CID 20830362

IUPAC1-(3-ethyl-2-propyl-2,3-dihydroindol-1-yl)-3,3-dimethylbutan-1-one
SMILESCCCC1C(CC)c2ccccc2N1C(=O)CC(C)(C)C
InChIInChI=1S/C19H29NO/c1-6-10-16-14(7-2)15-11-8-9-12-17(15)20(16)18(21)13-19(3,4)5/h8-9,11-12,14,16H,6-7,10,13H2,1-5H3
InChIKeyBWQJCPFLAWIJDB-UHFFFAOYSA-N
MW287.45 g/mol
LogP5.13
Rot. Bonds4

About 1-(3-ethyl-2-propyl-2,3-dihydroindol-1-yl)-3,3-dimethylbutan-1-one

1-(3-ethyl-2-propyl-2,3-dihydroindol-1-yl)-3,3-dimethylbutan-1-one (PubChem CID 20830362) has the molecular formula C19H29NO and a molecular weight of 287.45 g/mol. Its IUPAC name is 1-(3-ethyl-2-propyl-2,3-dihydroindol-1-yl)-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(3-ethyl-2-propyl-2,3-dihydroindol-1-yl)-3,3-dimethylbutan-1-one
PubChem CID20830362
Molecular FormulaC19H29NO
Molecular Weight287.45 g/mol
Exact Mass287.22
IUPAC Name1-(3-ethyl-2-propyl-2,3-dihydroindol-1-yl)-3,3-dimethylbutan-1-one
SMILESCCCC1C(CC)c2ccccc2N1C(=O)CC(C)(C)C
InChIInChI=1S/C19H29NO/c1-6-10-16-14(7-2)15-11-8-9-12-17(15)20(16)18(21)13-19(3,4)5/h8-9,11-12,14,16H,6-7,10,13H2,1-5H3
InChIKeyBWQJCPFLAWIJDB-UHFFFAOYSA-N
XLogP5.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.45
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(2S,3S)-2-(3,3-diethoxypropyl)-3-(hydroxymethyl)-2,3-dihydroindol-1-yl]ethanone
CID 902127
tert-butyl (2R,4S)-4-amino-2-propyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 124746326
1-(3-ethyl-3,4-dihydro-2H-quinolin-1-yl)-3,3-dimethylbutan-1-one
CID 18735430
1-[(3R,4R)-4-amino-2,3-diethyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 149069943
2,2-dimethyl-1-[(2S,3R)-2-pentyl-3-phenyl-2,3-dihydroindol-1-yl]propan-1-one
CID 102192645
ethyl (2S,3R)-1-acetyl-3-(2-ethoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylate
CID 10781881
(2S,3R)-1-acetyl-3-(2-ethoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylic acid
CID 101015135
(4R)-3-(3,3-dimethylbutanoyl)-4-phenyl-1,3-oxazolidin-2-one
CID 118888246
1-[(2S,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 7335996
methyl (1R,9R,13R)-13-iodo-11-oxo-10-propyl-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxylate
CID 135019850
1-[(2S,3S)-2,3-dimethyl-2,3-dihydroindol-1-yl]ethanone
CID 101425318
1-(3-ethyl-2,3-dihydroindol-1-yl)butan-1-one
CID 71107498

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-2-propyl-2,3-dihydroindol-1-yl)-3,3-dimethylbutan-1-one?
The IUPAC name of 1-(3-ethyl-2-propyl-2,3-dihydroindol-1-yl)-3,3-dimethylbutan-1-one (CID 20830362) is 1-(3-ethyl-2-propyl-2,3-dihydroindol-1-yl)-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-(3-ethyl-2-propyl-2,3-dihydroindol-1-yl)-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-(3-ethyl-2-propyl-2,3-dihydroindol-1-yl)-3,3-dimethylbutan-1-one is CCCC1C(CC)c2ccccc2N1C(=O)CC(C)(C)C.
What is the InChIKey of 1-(3-ethyl-2-propyl-2,3-dihydroindol-1-yl)-3,3-dimethylbutan-1-one?
The InChIKey is BWQJCPFLAWIJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO/c1-6-10-16-14(7-2)15-11-8-9-12-17(15)20(16)18(21)13-19(3,4)5/h8-9,11-12,14,16H,6-7,10,13H2,1-5H3.
What are the key properties of 1-(3-ethyl-2-propyl-2,3-dihydroindol-1-yl)-3,3-dimethylbutan-1-one?
1-(3-ethyl-2-propyl-2,3-dihydroindol-1-yl)-3,3-dimethylbutan-1-one has a molecular weight of 287.45 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-2-propyl-2,3-dihydroindol-1-yl)-3,3-dimethylbutan-1-one is sourced from PubChem (CID 20830362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).