1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)indol-3-yl]butan-2-one;hydrochloride

C25H37ClN2O — CID 162116795

IUPAC1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)indol-3-yl]butan-2-one;hydrochloride
SMILESCl.NC1CCC(CC(=O)CCc2cn(CC3CCCCC3)c3ccccc23)CC1
InChIInChI=1S/C25H36N2O.ClH/c26-22-13-10-19(11-14-22)16-23(28)15-12-21-18-27(17-20-6-2-1-3-7-20)25-9-5-4-8-24(21)25;/h4-5,8-9,18-20,22H,1-3,6-7,10-17,26H2;1H
InChIKeyNOXHOKPQVJLJEP-UHFFFAOYSA-N
MW417.04 g/mol
LogP6.05
Rot. Bonds7

About 1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)indol-3-yl]butan-2-one;hydrochloride

1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)indol-3-yl]butan-2-one;hydrochloride (PubChem CID 162116795) has the molecular formula C25H37ClN2O and a molecular weight of 417.04 g/mol. Its IUPAC name is 1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)indol-3-yl]butan-2-one;hydrochloride.

Molecular Properties

Compound Name1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)indol-3-yl]butan-2-one;hydrochloride
PubChem CID162116795
Molecular FormulaC25H37ClN2O
Molecular Weight417.04 g/mol
Exact Mass416.26
IUPAC Name1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)indol-3-yl]butan-2-one;hydrochloride
SMILESCl.NC1CCC(CC(=O)CCc2cn(CC3CCCCC3)c3ccccc23)CC1
InChIInChI=1S/C25H36N2O.ClH/c26-22-13-10-19(11-14-22)16-23(28)15-12-21-18-27(17-20-6-2-1-3-7-20)25-9-5-4-8-24(21)25;/h4-5,8-9,18-20,22H,1-3,6-7,10-17,26H2;1H
InChIKeyNOXHOKPQVJLJEP-UHFFFAOYSA-N
XLogP6.05
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.04
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)indol-3-yl]butan-2-one;hydrochloride?
The IUPAC name of 1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)indol-3-yl]butan-2-one;hydrochloride (CID 162116795) is 1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)indol-3-yl]butan-2-one;hydrochloride.
What is the SMILES notation for 1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)indol-3-yl]butan-2-one;hydrochloride?
The canonical SMILES for 1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)indol-3-yl]butan-2-one;hydrochloride is Cl.NC1CCC(CC(=O)CCc2cn(CC3CCCCC3)c3ccccc23)CC1.
What is the InChIKey of 1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)indol-3-yl]butan-2-one;hydrochloride?
The InChIKey is NOXHOKPQVJLJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O.ClH/c26-22-13-10-19(11-14-22)16-23(28)15-12-21-18-27(17-20-6-2-1-3-7-20)25-9-5-4-8-24(21)25;/h4-5,8-9,18-20,22H,1-3,6-7,10-17,26H2;1H.
What are the key properties of 1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)indol-3-yl]butan-2-one;hydrochloride?
1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)indol-3-yl]butan-2-one;hydrochloride has a molecular weight of 417.04 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)indol-3-yl]butan-2-one;hydrochloride is sourced from PubChem (CID 162116795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).