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

C19H29ClN2O2 — CID 67804379

IUPAC(1-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl) N,N-dimethylcarbamate;hydrochloride
SMILESCCCN1CC(C)C2c3cccc(OC(=O)N(C)C)c3CCC21.Cl
InChIInChI=1S/C19H28N2O2.ClH/c1-5-11-21-12-13(2)18-15-7-6-8-17(23-19(22)20(3)4)14(15)9-10-16(18)21;/h6-8,13,16,18H,5,9-12H2,1-4H3;1H
InChIKeyJWPSYEIZKQWLLW-UHFFFAOYSA-N
MW352.91 g/mol
LogP3.93
Rot. Bonds3

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

(1-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl) N,N-dimethylcarbamate;hydrochloride (PubChem CID 67804379) has the molecular formula C19H29ClN2O2 and a molecular weight of 352.91 g/mol. Its IUPAC name is (1-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl) N,N-dimethylcarbamate;hydrochloride.

Molecular Properties

Compound Name(1-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl) N,N-dimethylcarbamate;hydrochloride
PubChem CID67804379
Molecular FormulaC19H29ClN2O2
Molecular Weight352.91 g/mol
Exact Mass352.19
IUPAC Name(1-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl) N,N-dimethylcarbamate;hydrochloride
SMILESCCCN1CC(C)C2c3cccc(OC(=O)N(C)C)c3CCC21.Cl
InChIInChI=1S/C19H28N2O2.ClH/c1-5-11-21-12-13(2)18-15-7-6-8-17(23-19(22)20(3)4)14(15)9-10-16(18)21;/h6-8,13,16,18H,5,9-12H2,1-4H3;1H
InChIKeyJWPSYEIZKQWLLW-UHFFFAOYSA-N
XLogP3.93
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.91
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl) N,N-dimethylcarbamate;hydrochloride?
The IUPAC name of (1-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl) N,N-dimethylcarbamate;hydrochloride (CID 67804379) is (1-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl) N,N-dimethylcarbamate;hydrochloride.
What is the SMILES notation for (1-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl) N,N-dimethylcarbamate;hydrochloride?
The canonical SMILES for (1-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl) N,N-dimethylcarbamate;hydrochloride is CCCN1CC(C)C2c3cccc(OC(=O)N(C)C)c3CCC21.Cl.
What is the InChIKey of (1-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl) N,N-dimethylcarbamate;hydrochloride?
The InChIKey is JWPSYEIZKQWLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2.ClH/c1-5-11-21-12-13(2)18-15-7-6-8-17(23-19(22)20(3)4)14(15)9-10-16(18)21;/h6-8,13,16,18H,5,9-12H2,1-4H3;1H.
What are the key properties of (1-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl) N,N-dimethylcarbamate;hydrochloride?
(1-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl) N,N-dimethylcarbamate;hydrochloride has a molecular weight of 352.91 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl) N,N-dimethylcarbamate;hydrochloride is sourced from PubChem (CID 67804379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).