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

C18H27ClN2O2 — CID 24836199

IUPAC[(3aR,9bS)-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-9-yl] N,N-dimethylcarbamate;hydrochloride
SMILESCCCN1CC[C@H]2c3c(cccc3OC(=O)N(C)C)CC[C@H]21.Cl
InChIInChI=1S/C18H26N2O2.ClH/c1-4-11-20-12-10-14-15(20)9-8-13-6-5-7-16(17(13)14)22-18(21)19(2)3;/h5-7,14-15H,4,8-12H2,1-3H3;1H/t14-,15-;/m1./s1
InChIKeyXMNDONOKEZKWBG-CTHHTMFSSA-N
MW338.88 g/mol
LogP3.68
Rot. Bonds3

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

[(3aR,9bS)-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-9-yl] N,N-dimethylcarbamate;hydrochloride (PubChem CID 24836199) has the molecular formula C18H27ClN2O2 and a molecular weight of 338.88 g/mol. Its IUPAC name is [(3aR,9bS)-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-9-yl] N,N-dimethylcarbamate;hydrochloride.

Molecular Properties

Compound Name[(3aR,9bS)-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-9-yl] N,N-dimethylcarbamate;hydrochloride
PubChem CID24836199
Molecular FormulaC18H27ClN2O2
Molecular Weight338.88 g/mol
Exact Mass338.18
IUPAC Name[(3aR,9bS)-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-9-yl] N,N-dimethylcarbamate;hydrochloride
SMILESCCCN1CC[C@H]2c3c(cccc3OC(=O)N(C)C)CC[C@H]21.Cl
InChIInChI=1S/C18H26N2O2.ClH/c1-4-11-20-12-10-14-15(20)9-8-13-6-5-7-16(17(13)14)22-18(21)19(2)3;/h5-7,14-15H,4,8-12H2,1-3H3;1H/t14-,15-;/m1./s1
InChIKeyXMNDONOKEZKWBG-CTHHTMFSSA-N
XLogP3.68
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR,9bS)-9-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride
CID 67720360
[3-(4-aminobutyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate;hydrochloride
CID 67853082
(3-amino-2,3-dihydro-1H-inden-4-yl) N,N-dimethylcarbamate;hydrochloride
CID 45265587
(1-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl) N,N-dimethylcarbamate;hydrochloride
CID 67804379
[3-(2-piperidin-1-ylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate
CID 19021465
[(3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indol-9-yl] N,N-dimethylcarbamate;hydrochloride
CID 67853027
[3-(3-cyclohexylpropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate;hydrochloride
CID 19021451
[(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
[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
(3aS,9bR)-9-methoxy-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
CID 10332035
(3aR,9bS)-9-methoxy-3-propyl-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one
CID 10038193

Frequently Asked Questions

What is the IUPAC name of [(3aR,9bS)-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-9-yl] N,N-dimethylcarbamate;hydrochloride?
The IUPAC name of [(3aR,9bS)-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-9-yl] N,N-dimethylcarbamate;hydrochloride (CID 24836199) is [(3aR,9bS)-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-9-yl] N,N-dimethylcarbamate;hydrochloride.
What is the SMILES notation for [(3aR,9bS)-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-9-yl] N,N-dimethylcarbamate;hydrochloride?
The canonical SMILES for [(3aR,9bS)-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-9-yl] N,N-dimethylcarbamate;hydrochloride is CCCN1CC[C@H]2c3c(cccc3OC(=O)N(C)C)CC[C@H]21.Cl.
What is the InChIKey of [(3aR,9bS)-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-9-yl] N,N-dimethylcarbamate;hydrochloride?
The InChIKey is XMNDONOKEZKWBG-CTHHTMFSSA-N. The full InChI is InChI=1S/C18H26N2O2.ClH/c1-4-11-20-12-10-14-15(20)9-8-13-6-5-7-16(17(13)14)22-18(21)19(2)3;/h5-7,14-15H,4,8-12H2,1-3H3;1H/t14-,15-;/m1./s1.
What are the key properties of [(3aR,9bS)-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-9-yl] N,N-dimethylcarbamate;hydrochloride?
[(3aR,9bS)-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-9-yl] N,N-dimethylcarbamate;hydrochloride has a molecular weight of 338.88 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,9bS)-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-9-yl] N,N-dimethylcarbamate;hydrochloride is sourced from PubChem (CID 24836199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).