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

C23H32ClNO2 — CID 82259134

IUPAC1-[1-(4-butylcyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-4-chlorobutan-1-one
SMILESCCCCC1CCC(C(=O)N2CCc3cc(C(=O)CCCCl)ccc32)CC1
InChIInChI=1S/C23H32ClNO2/c1-2-3-5-17-7-9-18(10-8-17)23(27)25-15-13-19-16-20(11-12-21(19)25)22(26)6-4-14-24/h11-12,16-18H,2-10,13-15H2,1H3
InChIKeyCDZNDZNYCLZXLX-UHFFFAOYSA-N
MW389.97 g/mol
LogP5.77
Rot. Bonds8

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

1-[1-(4-butylcyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-4-chlorobutan-1-one (PubChem CID 82259134) has the molecular formula C23H32ClNO2 and a molecular weight of 389.97 g/mol. Its IUPAC name is 1-[1-(4-butylcyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-4-chlorobutan-1-one.

Molecular Properties

Compound Name1-[1-(4-butylcyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-4-chlorobutan-1-one
PubChem CID82259134
Molecular FormulaC23H32ClNO2
Molecular Weight389.97 g/mol
Exact Mass389.21
IUPAC Name1-[1-(4-butylcyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-4-chlorobutan-1-one
SMILESCCCCC1CCC(C(=O)N2CCc3cc(C(=O)CCCCl)ccc32)CC1
InChIInChI=1S/C23H32ClNO2/c1-2-3-5-17-7-9-18(10-8-17)23(27)25-15-13-19-16-20(11-12-21(19)25)22(26)6-4-14-24/h11-12,16-18H,2-10,13-15H2,1H3
InChIKeyCDZNDZNYCLZXLX-UHFFFAOYSA-N
XLogP5.77
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.97
LogP ≤ 55.77
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-(4-butylcyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-3-methylbutan-1-one
CID 82258873
4-chloro-1-[1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]butan-1-one
CID 95412014
2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]ethanone
CID 82258607
[5-(2-bromo-4-methylpentyl)-2,3-dihydroindol-1-yl]-(4-butylcyclohexyl)methanone
CID 82259504
[6-(4-aminobutyl)-3,4-dihydro-2H-quinolin-1-yl]-(4-butylcyclohexyl)methanone
CID 82260079
2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]butan-1-one
CID 82258730
[5-(2-chloroethyl)-2,3-dihydroindol-1-yl]-cyclopropylmethanone
CID 82260509
4-amino-1-(1-butanoyl-2,3-dihydroindol-5-yl)butan-1-one
CID 82340972
1-pentanoyl-2,3-dihydroindole-5-carboxylic acid
CID 43217694
2-chloro-1-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]butan-1-one
CID 82259087
2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]propan-1-one;ethane
CID 170705246
N-cyclopentyl-1-(cyclopropanecarbonyl)-2,3-dihydroindole-5-carboxamide
CID 53080886

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-butylcyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-4-chlorobutan-1-one?
The IUPAC name of 1-[1-(4-butylcyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-4-chlorobutan-1-one (CID 82259134) is 1-[1-(4-butylcyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-4-chlorobutan-1-one.
What is the SMILES notation for 1-[1-(4-butylcyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-4-chlorobutan-1-one?
The canonical SMILES for 1-[1-(4-butylcyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-4-chlorobutan-1-one is CCCCC1CCC(C(=O)N2CCc3cc(C(=O)CCCCl)ccc32)CC1.
What is the InChIKey of 1-[1-(4-butylcyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-4-chlorobutan-1-one?
The InChIKey is CDZNDZNYCLZXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClNO2/c1-2-3-5-17-7-9-18(10-8-17)23(27)25-15-13-19-16-20(11-12-21(19)25)22(26)6-4-14-24/h11-12,16-18H,2-10,13-15H2,1H3.
What are the key properties of 1-[1-(4-butylcyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-4-chlorobutan-1-one?
1-[1-(4-butylcyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-4-chlorobutan-1-one has a molecular weight of 389.97 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-butylcyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-4-chlorobutan-1-one is sourced from PubChem (CID 82259134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).