(3aR,9bS)-9-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride

C16H24ClNO — CID 67720360

IUPAC(3aR,9bS)-9-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride
SMILESCCCN1CC[C@H]2c3c(cccc3OC)CC[C@H]21.Cl
InChIInChI=1S/C16H23NO.ClH/c1-3-10-17-11-9-13-14(17)8-7-12-5-4-6-15(18-2)16(12)13;/h4-6,13-14H,3,7-11H2,1-2H3;1H/t13-,14-;/m1./s1
InChIKeyCWBKPMCIFFZJCB-DTPOWOMPSA-N
MW281.83 g/mol
LogP3.63
Rot. Bonds3

About (3aR,9bS)-9-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride

(3aR,9bS)-9-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride (PubChem CID 67720360) has the molecular formula C16H24ClNO and a molecular weight of 281.83 g/mol. Its IUPAC name is (3aR,9bS)-9-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride.

Molecular Properties

Compound Name(3aR,9bS)-9-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride
PubChem CID67720360
Molecular FormulaC16H24ClNO
Molecular Weight281.83 g/mol
Exact Mass281.15
IUPAC Name(3aR,9bS)-9-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride
SMILESCCCN1CC[C@H]2c3c(cccc3OC)CC[C@H]21.Cl
InChIInChI=1S/C16H23NO.ClH/c1-3-10-17-11-9-13-14(17)8-7-12-5-4-6-15(18-2)16(12)13;/h4-6,13-14H,3,7-11H2,1-2H3;1H/t13-,14-;/m1./s1
InChIKeyCWBKPMCIFFZJCB-DTPOWOMPSA-N
XLogP3.63
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.83
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aR,9bS)-9-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride with MolForge

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Related Compounds

[(3aR,9bS)-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-9-yl] N,N-dimethylcarbamate;hydrochloride
CID 24836199
(3aS,9bR)-9-methoxy-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
CID 10332035
9-methoxy-2-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
CID 23190066
(3aR,9bS)-9-methoxy-3-propyl-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one
CID 10038193
(2aR,8bR)-8-methoxy-2-prop-2-enyl-2a,3,4,8b-tetrahydro-1H-naphtho[2,1-b]azete
CID 10059714
(2R)-2-(2,6-dimethoxyphenyl)-1-propylpyrrolidine
CID 124500725
(3aS,9bR)-8-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
CID 100948186
7-methoxy-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine
CID 13432829
(4aR,9aR)-5-methoxy-2-propyl-4,4a,9,9a-tetrahydroindeno[2,1-c]pyridine-1,3-dione
CID 10061844
8-methoxy-2-propyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrole;hydrochloride
CID 67755038
(3aS,9bS)-6-methoxy-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride
CID 67720463
1-[4-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)butyl]-4,4-dimethylpiperidine-2,6-dione;hydrochloride
CID 19021507

Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-9-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride?
The IUPAC name of (3aR,9bS)-9-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride (CID 67720360) is (3aR,9bS)-9-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride.
What is the SMILES notation for (3aR,9bS)-9-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride?
The canonical SMILES for (3aR,9bS)-9-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride is CCCN1CC[C@H]2c3c(cccc3OC)CC[C@H]21.Cl.
What is the InChIKey of (3aR,9bS)-9-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride?
The InChIKey is CWBKPMCIFFZJCB-DTPOWOMPSA-N. The full InChI is InChI=1S/C16H23NO.ClH/c1-3-10-17-11-9-13-14(17)8-7-12-5-4-6-15(18-2)16(12)13;/h4-6,13-14H,3,7-11H2,1-2H3;1H/t13-,14-;/m1./s1.
What are the key properties of (3aR,9bS)-9-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride?
(3aR,9bS)-9-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride has a molecular weight of 281.83 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-9-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride is sourced from PubChem (CID 67720360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).