[3-(3-cyclohexylpropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate;hydrochloride

C24H37ClN2O2 — CID 19021451

IUPAC[3-(3-cyclohexylpropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate;hydrochloride
SMILESCN(C)C(=O)Oc1cccc2c1CCC1C2CCN1CCCC1CCCCC1.Cl
InChIInChI=1S/C24H36N2O2.ClH/c1-25(2)24(27)28-23-12-6-11-19-20-15-17-26(22(20)14-13-21(19)23)16-7-10-18-8-4-3-5-9-18;/h6,11-12,18,20,22H,3-5,7-10,13-17H2,1-2H3;1H
InChIKeyXADIUAXDLJPWHD-UHFFFAOYSA-N
MW421.03 g/mol
LogP5.63
Rot. Bonds5

About [3-(3-cyclohexylpropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate;hydrochloride

[3-(3-cyclohexylpropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate;hydrochloride (PubChem CID 19021451) has the molecular formula C24H37ClN2O2 and a molecular weight of 421.03 g/mol. Its IUPAC name is [3-(3-cyclohexylpropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate;hydrochloride.

Molecular Properties

Compound Name[3-(3-cyclohexylpropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate;hydrochloride
PubChem CID19021451
Molecular FormulaC24H37ClN2O2
Molecular Weight421.03 g/mol
Exact Mass420.25
IUPAC Name[3-(3-cyclohexylpropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate;hydrochloride
SMILESCN(C)C(=O)Oc1cccc2c1CCC1C2CCN1CCCC1CCCCC1.Cl
InChIInChI=1S/C24H36N2O2.ClH/c1-25(2)24(27)28-23-12-6-11-19-20-15-17-26(22(20)14-13-21(19)23)16-7-10-18-8-4-3-5-9-18;/h6,11-12,18,20,22H,3-5,7-10,13-17H2,1-2H3;1H
InChIKeyXADIUAXDLJPWHD-UHFFFAOYSA-N
XLogP5.63
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.03
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(4-aminobutyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate;hydrochloride
CID 67853082
[3-(2-piperidin-1-ylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate
CID 19021465
[3-[5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)pentyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate;hydrochloride
CID 67853015
[3-[5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)pentyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate
CID 67853016
[(3aR,9bS)-3-[5-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)pentyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate;hydrochloride
CID 67780436
[(3aS,9bS)-3-(2-cyclohexylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]methyl-methylcarbamic acid
CID 154307324
[1-(3-cyclopentylpropyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indol-6-yl] N,N-dimethylcarbamate
CID 19021529
(1-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl) N,N-dimethylcarbamate;hydrochloride
CID 67804379
[(3aR,9bS)-3-(2-cyclohexylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]-ethylcarbamic acid
CID 67780143
[(3aR,9bS)-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-9-yl] N,N-dimethylcarbamate;hydrochloride
CID 24836199
1-(4-fluorophenyl)-4-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)butan-1-one
CID 67780162
(3aS,9bR)-3-(3-cyclohexylpropyl)-6-methoxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one
CID 131718450

Frequently Asked Questions

What is the IUPAC name of [3-(3-cyclohexylpropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate;hydrochloride?
The IUPAC name of [3-(3-cyclohexylpropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate;hydrochloride (CID 19021451) is [3-(3-cyclohexylpropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate;hydrochloride.
What is the SMILES notation for [3-(3-cyclohexylpropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate;hydrochloride?
The canonical SMILES for [3-(3-cyclohexylpropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate;hydrochloride is CN(C)C(=O)Oc1cccc2c1CCC1C2CCN1CCCC1CCCCC1.Cl.
What is the InChIKey of [3-(3-cyclohexylpropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate;hydrochloride?
The InChIKey is XADIUAXDLJPWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O2.ClH/c1-25(2)24(27)28-23-12-6-11-19-20-15-17-26(22(20)14-13-21(19)23)16-7-10-18-8-4-3-5-9-18;/h6,11-12,18,20,22H,3-5,7-10,13-17H2,1-2H3;1H.
What are the key properties of [3-(3-cyclohexylpropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate;hydrochloride?
[3-(3-cyclohexylpropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate;hydrochloride has a molecular weight of 421.03 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-cyclohexylpropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate;hydrochloride is sourced from PubChem (CID 19021451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).