2-bromo-1-[1-(4-butylcyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-3-methylbutan-1-one

C24H34BrNO2 — CID 82258873

IUPAC2-bromo-1-[1-(4-butylcyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-3-methylbutan-1-one
SMILESCCCCC1CCC(C(=O)N2CCc3cc(C(=O)C(Br)C(C)C)ccc32)CC1
InChIInChI=1S/C24H34BrNO2/c1-4-5-6-17-7-9-18(10-8-17)24(28)26-14-13-19-15-20(11-12-21(19)26)23(27)22(25)16(2)3/h11-12,15-18,22H,4-10,13-14H2,1-3H3
InChIKeyFBLAMGIEKUVEAY-UHFFFAOYSA-N
MW448.45 g/mol
LogP6.17
Rot. Bonds7

About 2-bromo-1-[1-(4-butylcyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-3-methylbutan-1-one

2-bromo-1-[1-(4-butylcyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-3-methylbutan-1-one (PubChem CID 82258873) has the molecular formula C24H34BrNO2 and a molecular weight of 448.45 g/mol. Its IUPAC name is 2-bromo-1-[1-(4-butylcyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name2-bromo-1-[1-(4-butylcyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-3-methylbutan-1-one
PubChem CID82258873
Molecular FormulaC24H34BrNO2
Molecular Weight448.45 g/mol
Exact Mass447.18
IUPAC Name2-bromo-1-[1-(4-butylcyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-3-methylbutan-1-one
SMILESCCCCC1CCC(C(=O)N2CCc3cc(C(=O)C(Br)C(C)C)ccc32)CC1
InChIInChI=1S/C24H34BrNO2/c1-4-5-6-17-7-9-18(10-8-17)24(28)26-14-13-19-15-20(11-12-21(19)26)23(27)22(25)16(2)3/h11-12,15-18,22H,4-10,13-14H2,1-3H3
InChIKeyFBLAMGIEKUVEAY-UHFFFAOYSA-N
XLogP6.17
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.45
LogP ≤ 56.17
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

1-[1-(4-butylcyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-4-chlorobutan-1-one
CID 82259134
2-bromo-3-methyl-1-(1-pentanoyl-2,3-dihydroindol-5-yl)butan-1-one
CID 82258864
[5-(2-bromo-4-methylpentyl)-2,3-dihydroindol-1-yl]-(4-butylcyclohexyl)methanone
CID 82259504
2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]butan-1-one
CID 82258730
2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]propan-1-one;ethane
CID 170705246
2-bromo-3-methyl-1-[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]butan-1-one
CID 82258865
2-bromo-3-methyl-1-[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]butan-1-one
CID 82258869
2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]ethanone
CID 82258607
[6-(4-aminobutyl)-3,4-dihydro-2H-quinolin-1-yl]-(4-butylcyclohexyl)methanone
CID 82260079
2-chloro-1-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]butan-1-one
CID 82259087
2-bromo-1-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methylpropan-1-one
CID 82258968
1-(cyclopropanecarbonyl)-N-(3,5-dimethylphenyl)-2,3-dihydroindole-5-carboxamide
CID 53080907

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[1-(4-butylcyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-3-methylbutan-1-one?
The IUPAC name of 2-bromo-1-[1-(4-butylcyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-3-methylbutan-1-one (CID 82258873) is 2-bromo-1-[1-(4-butylcyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-3-methylbutan-1-one.
What is the SMILES notation for 2-bromo-1-[1-(4-butylcyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-3-methylbutan-1-one?
The canonical SMILES for 2-bromo-1-[1-(4-butylcyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-3-methylbutan-1-one is CCCCC1CCC(C(=O)N2CCc3cc(C(=O)C(Br)C(C)C)ccc32)CC1.
What is the InChIKey of 2-bromo-1-[1-(4-butylcyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-3-methylbutan-1-one?
The InChIKey is FBLAMGIEKUVEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34BrNO2/c1-4-5-6-17-7-9-18(10-8-17)24(28)26-14-13-19-15-20(11-12-21(19)26)23(27)22(25)16(2)3/h11-12,15-18,22H,4-10,13-14H2,1-3H3.
What are the key properties of 2-bromo-1-[1-(4-butylcyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-3-methylbutan-1-one?
2-bromo-1-[1-(4-butylcyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-3-methylbutan-1-one has a molecular weight of 448.45 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[1-(4-butylcyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-3-methylbutan-1-one is sourced from PubChem (CID 82258873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).