[3-[2-[4-(2-cyclohexylethyl)piperidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone;hydrochloride

C32H42ClFN2O2 — CID 21313371

IUPAC[3-[2-[4-(2-cyclohexylethyl)piperidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone;hydrochloride
SMILESCOc1ccc2c(c1)c(CCN1CCC(CCC3CCCCC3)CC1)c(C)n2C(=O)c1ccc(F)cc1.Cl
InChIInChI=1S/C32H41FN2O2.ClH/c1-23-29(18-21-34-19-16-25(17-20-34)9-8-24-6-4-3-5-7-24)30-22-28(37-2)14-15-31(30)35(23)32(36)26-10-12-27(33)13-11-26;/h10-15,22,24-25H,3-9,16-21H2,1-2H3;1H
InChIKeyMVLCAWMLOYAARW-UHFFFAOYSA-N
MW541.15 g/mol
LogP7.82
Rot. Bonds8

About [3-[2-[4-(2-cyclohexylethyl)piperidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone;hydrochloride

[3-[2-[4-(2-cyclohexylethyl)piperidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone;hydrochloride (PubChem CID 21313371) has the molecular formula C32H42ClFN2O2 and a molecular weight of 541.15 g/mol. Its IUPAC name is [3-[2-[4-(2-cyclohexylethyl)piperidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-[2-[4-(2-cyclohexylethyl)piperidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone;hydrochloride
PubChem CID21313371
Molecular FormulaC32H42ClFN2O2
Molecular Weight541.15 g/mol
Exact Mass540.29
IUPAC Name[3-[2-[4-(2-cyclohexylethyl)piperidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone;hydrochloride
SMILESCOc1ccc2c(c1)c(CCN1CCC(CCC3CCCCC3)CC1)c(C)n2C(=O)c1ccc(F)cc1.Cl
InChIInChI=1S/C32H41FN2O2.ClH/c1-23-29(18-21-34-19-16-25(17-20-34)9-8-24-6-4-3-5-7-24)30-22-28(37-2)14-15-31(30)35(23)32(36)26-10-12-27(33)13-11-26;/h10-15,22,24-25H,3-9,16-21H2,1-2H3;1H
InChIKeyMVLCAWMLOYAARW-UHFFFAOYSA-N
XLogP7.82
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.15
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[2-(4-cyclohexylpiperidin-1-yl)ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone
CID 21313326
[3-[2-(tert-butylamino)ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone;hydrochloride
CID 21313417
[3-[2-[2-(3-cyclohexylpropyl)piperidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-phenylmethanone
CID 21313321
[3-[2-[benzyl(tert-butyl)amino]ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone
CID 21313304
2-piperidin-1-ylethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 12658359
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-cyclopentylacetamide
CID 1265009
(2,3-dichlorophenyl)-[5-methoxy-2-methyl-3-(2-morpholin-4-ylethyl)indol-1-yl]methanone;hydrochloride
CID 24849093
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 4857725
4-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]butanoic acid
CID 11235754
ethyl 4-[5-methoxy-1-(4-methoxybenzoyl)-2-methylindol-3-yl]-2-oxobutanoate
CID 18995222
(4-chlorophenyl)-(3-ethyl-5-methoxy-2-methylindol-1-yl)methanone
CID 15320026
2-[1-(4-ethoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
CID 11245558

Frequently Asked Questions

What is the IUPAC name of [3-[2-[4-(2-cyclohexylethyl)piperidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone;hydrochloride?
The IUPAC name of [3-[2-[4-(2-cyclohexylethyl)piperidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone;hydrochloride (CID 21313371) is [3-[2-[4-(2-cyclohexylethyl)piperidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone;hydrochloride.
What is the SMILES notation for [3-[2-[4-(2-cyclohexylethyl)piperidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone;hydrochloride?
The canonical SMILES for [3-[2-[4-(2-cyclohexylethyl)piperidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone;hydrochloride is COc1ccc2c(c1)c(CCN1CCC(CCC3CCCCC3)CC1)c(C)n2C(=O)c1ccc(F)cc1.Cl.
What is the InChIKey of [3-[2-[4-(2-cyclohexylethyl)piperidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone;hydrochloride?
The InChIKey is MVLCAWMLOYAARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41FN2O2.ClH/c1-23-29(18-21-34-19-16-25(17-20-34)9-8-24-6-4-3-5-7-24)30-22-28(37-2)14-15-31(30)35(23)32(36)26-10-12-27(33)13-11-26;/h10-15,22,24-25H,3-9,16-21H2,1-2H3;1H.
What are the key properties of [3-[2-[4-(2-cyclohexylethyl)piperidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone;hydrochloride?
[3-[2-[4-(2-cyclohexylethyl)piperidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone;hydrochloride has a molecular weight of 541.15 g/mol, XLogP of 7.82, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[4-(2-cyclohexylethyl)piperidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone;hydrochloride is sourced from PubChem (CID 21313371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).