1-[1-(cyclohexylmethyl)indol-3-yl]-6-piperidin-4-ylhexan-3-one;hydrochloride

C26H39ClN2O — CID 162111790

IUPAC1-[1-(cyclohexylmethyl)indol-3-yl]-6-piperidin-4-ylhexan-3-one;hydrochloride
SMILESCl.O=C(CCCC1CCNCC1)CCc1cn(CC2CCCCC2)c2ccccc12
InChIInChI=1S/C26H38N2O.ClH/c29-24(10-6-9-21-15-17-27-18-16-21)14-13-23-20-28(19-22-7-2-1-3-8-22)26-12-5-4-11-25(23)26;/h4-5,11-12,20-22,27H,1-3,6-10,13-19H2;1H
InChIKeyWDSIQFNXFSAOAO-UHFFFAOYSA-N
MW431.06 g/mol
LogP6.32
Rot. Bonds9

About 1-[1-(cyclohexylmethyl)indol-3-yl]-6-piperidin-4-ylhexan-3-one;hydrochloride

1-[1-(cyclohexylmethyl)indol-3-yl]-6-piperidin-4-ylhexan-3-one;hydrochloride (PubChem CID 162111790) has the molecular formula C26H39ClN2O and a molecular weight of 431.06 g/mol. Its IUPAC name is 1-[1-(cyclohexylmethyl)indol-3-yl]-6-piperidin-4-ylhexan-3-one;hydrochloride.

Molecular Properties

Compound Name1-[1-(cyclohexylmethyl)indol-3-yl]-6-piperidin-4-ylhexan-3-one;hydrochloride
PubChem CID162111790
Molecular FormulaC26H39ClN2O
Molecular Weight431.06 g/mol
Exact Mass430.28
IUPAC Name1-[1-(cyclohexylmethyl)indol-3-yl]-6-piperidin-4-ylhexan-3-one;hydrochloride
SMILESCl.O=C(CCCC1CCNCC1)CCc1cn(CC2CCCCC2)c2ccccc12
InChIInChI=1S/C26H38N2O.ClH/c29-24(10-6-9-21-15-17-27-18-16-21)14-13-23-20-28(19-22-7-2-1-3-8-22)26-12-5-4-11-25(23)26;/h4-5,11-12,20-22,27H,1-3,6-10,13-19H2;1H
InChIKeyWDSIQFNXFSAOAO-UHFFFAOYSA-N
XLogP6.32
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.06
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclohexylmethyl)indol-3-yl]-6-piperidin-4-ylhexan-3-one;hydrochloride?
The IUPAC name of 1-[1-(cyclohexylmethyl)indol-3-yl]-6-piperidin-4-ylhexan-3-one;hydrochloride (CID 162111790) is 1-[1-(cyclohexylmethyl)indol-3-yl]-6-piperidin-4-ylhexan-3-one;hydrochloride.
What is the SMILES notation for 1-[1-(cyclohexylmethyl)indol-3-yl]-6-piperidin-4-ylhexan-3-one;hydrochloride?
The canonical SMILES for 1-[1-(cyclohexylmethyl)indol-3-yl]-6-piperidin-4-ylhexan-3-one;hydrochloride is Cl.O=C(CCCC1CCNCC1)CCc1cn(CC2CCCCC2)c2ccccc12.
What is the InChIKey of 1-[1-(cyclohexylmethyl)indol-3-yl]-6-piperidin-4-ylhexan-3-one;hydrochloride?
The InChIKey is WDSIQFNXFSAOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O.ClH/c29-24(10-6-9-21-15-17-27-18-16-21)14-13-23-20-28(19-22-7-2-1-3-8-22)26-12-5-4-11-25(23)26;/h4-5,11-12,20-22,27H,1-3,6-10,13-19H2;1H.
What are the key properties of 1-[1-(cyclohexylmethyl)indol-3-yl]-6-piperidin-4-ylhexan-3-one;hydrochloride?
1-[1-(cyclohexylmethyl)indol-3-yl]-6-piperidin-4-ylhexan-3-one;hydrochloride has a molecular weight of 431.06 g/mol, XLogP of 6.32, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclohexylmethyl)indol-3-yl]-6-piperidin-4-ylhexan-3-one;hydrochloride is sourced from PubChem (CID 162111790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).