1-[5-(2-bromobutanoyl)-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one

C18H24BrNO2 — CID 82258729

IUPAC1-[5-(2-bromobutanoyl)-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one
SMILESCCC(Br)C(=O)c1ccc2c(c1)CCN2C(=O)C(CC)CC
InChIInChI=1S/C18H24BrNO2/c1-4-12(5-2)18(22)20-10-9-13-11-14(7-8-16(13)20)17(21)15(19)6-3/h7-8,11-12,15H,4-6,9-10H2,1-3H3
InChIKeyPNZPVRGCUOFJPC-UHFFFAOYSA-N
MW366.30 g/mol
LogP4.37
Rot. Bonds6

About 1-[5-(2-bromobutanoyl)-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one

1-[5-(2-bromobutanoyl)-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one (PubChem CID 82258729) has the molecular formula C18H24BrNO2 and a molecular weight of 366.30 g/mol. Its IUPAC name is 1-[5-(2-bromobutanoyl)-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one.

Molecular Properties

Compound Name1-[5-(2-bromobutanoyl)-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one
PubChem CID82258729
Molecular FormulaC18H24BrNO2
Molecular Weight366.30 g/mol
Exact Mass365.10
IUPAC Name1-[5-(2-bromobutanoyl)-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one
SMILESCCC(Br)C(=O)c1ccc2c(c1)CCN2C(=O)C(CC)CC
InChIInChI=1S/C18H24BrNO2/c1-4-12(5-2)18(22)20-10-9-13-11-14(7-8-16(13)20)17(21)15(19)6-3/h7-8,11-12,15H,4-6,9-10H2,1-3H3
InChIKeyPNZPVRGCUOFJPC-UHFFFAOYSA-N
XLogP4.37
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]butan-1-one
CID 82258730
1-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-2-bromobutan-1-one
CID 82136334
1-[6-(2-bromo-2-methylpropanoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-ethylbutan-1-one
CID 82258967
2-bromo-1-(1-butanoyl-2,3-dihydroindol-5-yl)pentan-1-one
CID 82258792
2-bromo-3-methyl-1-[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]butan-1-one
CID 82258865
1-[5-(2-chloroethyl)-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one
CID 82260508
2-ethyl-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-one
CID 112762126
1-[5-(2-bromobutyl)-2,3-dihydroindol-1-yl]-2-methylpropan-1-one
CID 82259297
3-(1-methyl-2,3-dihydroindole-5-carbonyl)pentanenitrile
CID 62094944
2-bromo-3-methyl-1-[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]butan-1-one
CID 82258869
2-bromo-3-methyl-1-(1-pentanoyl-2,3-dihydroindol-5-yl)butan-1-one
CID 82258864
2-ethyl-1-(5-morpholin-4-ylsulfonyl-2,3-dihydroindol-1-yl)butan-1-one
CID 19258917

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-bromobutanoyl)-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one?
The IUPAC name of 1-[5-(2-bromobutanoyl)-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one (CID 82258729) is 1-[5-(2-bromobutanoyl)-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one.
What is the SMILES notation for 1-[5-(2-bromobutanoyl)-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one?
The canonical SMILES for 1-[5-(2-bromobutanoyl)-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one is CCC(Br)C(=O)c1ccc2c(c1)CCN2C(=O)C(CC)CC.
What is the InChIKey of 1-[5-(2-bromobutanoyl)-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one?
The InChIKey is PNZPVRGCUOFJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNO2/c1-4-12(5-2)18(22)20-10-9-13-11-14(7-8-16(13)20)17(21)15(19)6-3/h7-8,11-12,15H,4-6,9-10H2,1-3H3.
What are the key properties of 1-[5-(2-bromobutanoyl)-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one?
1-[5-(2-bromobutanoyl)-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one has a molecular weight of 366.30 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-bromobutanoyl)-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one is sourced from PubChem (CID 82258729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).