[3-(1-butylpiperidin-4-yl)-1H-indol-5-yl]-[2-(trifluoromethyl)phenyl]methanone;chloro benzoate

C32H32ClF3N2O3 — CID 162540763

IUPAC[3-(1-butylpiperidin-4-yl)-1H-indol-5-yl]-[2-(trifluoromethyl)phenyl]methanone;chloro benzoate
SMILESCCCCN1CCC(c2c[nH]c3ccc(C(=O)c4ccccc4C(F)(F)F)cc23)CC1.O=C(OCl)c1ccccc1
InChIInChI=1S/C25H27F3N2O.C7H5ClO2/c1-2-3-12-30-13-10-17(11-14-30)21-16-29-23-9-8-18(15-20(21)23)24(31)19-6-4-5-7-22(19)25(26,27)28;8-10-7(9)6-4-2-1-3-5-6/h4-9,15-17,29H,2-3,10-14H2,1H3;1-5H
InChIKeyXFSBBTZBTYLSJU-UHFFFAOYSA-N
MW585.07 g/mol
LogP8.39
Rot. Bonds7

About [3-(1-butylpiperidin-4-yl)-1H-indol-5-yl]-[2-(trifluoromethyl)phenyl]methanone;chloro benzoate

[3-(1-butylpiperidin-4-yl)-1H-indol-5-yl]-[2-(trifluoromethyl)phenyl]methanone;chloro benzoate (PubChem CID 162540763) has the molecular formula C32H32ClF3N2O3 and a molecular weight of 585.07 g/mol. Its IUPAC name is [3-(1-butylpiperidin-4-yl)-1H-indol-5-yl]-[2-(trifluoromethyl)phenyl]methanone;chloro benzoate.

Molecular Properties

Compound Name[3-(1-butylpiperidin-4-yl)-1H-indol-5-yl]-[2-(trifluoromethyl)phenyl]methanone;chloro benzoate
PubChem CID162540763
Molecular FormulaC32H32ClF3N2O3
Molecular Weight585.07 g/mol
Exact Mass584.21
IUPAC Name[3-(1-butylpiperidin-4-yl)-1H-indol-5-yl]-[2-(trifluoromethyl)phenyl]methanone;chloro benzoate
SMILESCCCCN1CCC(c2c[nH]c3ccc(C(=O)c4ccccc4C(F)(F)F)cc23)CC1.O=C(OCl)c1ccccc1
InChIInChI=1S/C25H27F3N2O.C7H5ClO2/c1-2-3-12-30-13-10-17(11-14-30)21-16-29-23-9-8-18(15-20(21)23)24(31)19-6-4-5-7-22(19)25(26,27)28;8-10-7(9)6-4-2-1-3-5-6/h4-9,15-17,29H,2-3,10-14H2,1H3;1-5H
InChIKeyXFSBBTZBTYLSJU-UHFFFAOYSA-N
XLogP8.39
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.07
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-butylpiperidin-4-yl)-1H-indole
CID 21135948
N-[3-(1-butylpiperidin-4-yl)-1H-indol-5-yl]-2-(diethylamino)-N-propylbenzamide
CID 54404500
1-[3-(1-pentylpiperidin-4-yl)-1H-indol-5-yl]-3-(3-propanoylphenyl)urea
CID 54233001
1-ethyl-1-[3-(1-pentylpiperidin-4-yl)-1H-indol-5-yl]-3-phenylurea
CID 174394537
N-[[3-(1-pentylpiperidin-4-yl)-1H-indol-5-yl]carbamoyl]-N-phenylpropanamide
CID 57299870
methyl 3-[1-(3-aminopropyl)piperidin-4-yl]-1H-indole-6-carboxylate
CID 22909425
3-(1-methylpiperidin-4-yl)-1H-indole-5-carboxamide
CID 19987271
1-(3-phenylpropyl)-3-[3-(1-propylpiperidin-4-yl)-1H-indol-5-yl]urea
CID 57267477
N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]benzamide
CID 54526531
ethyl 2-fluoro-5-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]benzoate
CID 69411468
4-fluoro-N-[3-[1-[2-[2-[2-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]ethoxy]ethoxy]ethyl]piperidin-4-yl]-1H-indol-5-yl]benzamide
CID 24882268
3-[1-(3-phenoxypropyl)piperidin-4-yl]-1H-indole-5-carbonitrile
CID 10109123

Frequently Asked Questions

What is the IUPAC name of [3-(1-butylpiperidin-4-yl)-1H-indol-5-yl]-[2-(trifluoromethyl)phenyl]methanone;chloro benzoate?
The IUPAC name of [3-(1-butylpiperidin-4-yl)-1H-indol-5-yl]-[2-(trifluoromethyl)phenyl]methanone;chloro benzoate (CID 162540763) is [3-(1-butylpiperidin-4-yl)-1H-indol-5-yl]-[2-(trifluoromethyl)phenyl]methanone;chloro benzoate.
What is the SMILES notation for [3-(1-butylpiperidin-4-yl)-1H-indol-5-yl]-[2-(trifluoromethyl)phenyl]methanone;chloro benzoate?
The canonical SMILES for [3-(1-butylpiperidin-4-yl)-1H-indol-5-yl]-[2-(trifluoromethyl)phenyl]methanone;chloro benzoate is CCCCN1CCC(c2c[nH]c3ccc(C(=O)c4ccccc4C(F)(F)F)cc23)CC1.O=C(OCl)c1ccccc1.
What is the InChIKey of [3-(1-butylpiperidin-4-yl)-1H-indol-5-yl]-[2-(trifluoromethyl)phenyl]methanone;chloro benzoate?
The InChIKey is XFSBBTZBTYLSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O.C7H5ClO2/c1-2-3-12-30-13-10-17(11-14-30)21-16-29-23-9-8-18(15-20(21)23)24(31)19-6-4-5-7-22(19)25(26,27)28;8-10-7(9)6-4-2-1-3-5-6/h4-9,15-17,29H,2-3,10-14H2,1H3;1-5H.
What are the key properties of [3-(1-butylpiperidin-4-yl)-1H-indol-5-yl]-[2-(trifluoromethyl)phenyl]methanone;chloro benzoate?
[3-(1-butylpiperidin-4-yl)-1H-indol-5-yl]-[2-(trifluoromethyl)phenyl]methanone;chloro benzoate has a molecular weight of 585.07 g/mol, XLogP of 8.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-butylpiperidin-4-yl)-1H-indol-5-yl]-[2-(trifluoromethyl)phenyl]methanone;chloro benzoate is sourced from PubChem (CID 162540763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).