(3aS,9bS)-6-methoxy-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride

C16H22ClNO — CID 67720463

IUPAC(3aS,9bS)-6-methoxy-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride
SMILESC=CCN1CC[C@H]2c3cccc(OC)c3CC[C@@H]21.Cl
InChIInChI=1S/C16H21NO.ClH/c1-3-10-17-11-9-13-12-5-4-6-16(18-2)14(12)7-8-15(13)17;/h3-6,13,15H,1,7-11H2,2H3;1H/t13-,15-;/m0./s1
InChIKeyUHKRDCUHXNNGHA-SLHAJLBXSA-N
MW279.81 g/mol
LogP3.41
Rot. Bonds3

About (3aS,9bS)-6-methoxy-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride

(3aS,9bS)-6-methoxy-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride (PubChem CID 67720463) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is (3aS,9bS)-6-methoxy-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride.

Molecular Properties

Compound Name(3aS,9bS)-6-methoxy-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride
PubChem CID67720463
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC Name(3aS,9bS)-6-methoxy-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride
SMILESC=CCN1CC[C@H]2c3cccc(OC)c3CC[C@@H]21.Cl
InChIInChI=1S/C16H21NO.ClH/c1-3-10-17-11-9-13-12-5-4-6-16(18-2)14(12)7-8-15(13)17;/h3-6,13,15H,1,7-11H2,2H3;1H/t13-,15-;/m0./s1
InChIKeyUHKRDCUHXNNGHA-SLHAJLBXSA-N
XLogP3.41
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,9bS)-6-methoxy-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride?
The IUPAC name of (3aS,9bS)-6-methoxy-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride (CID 67720463) is (3aS,9bS)-6-methoxy-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride.
What is the SMILES notation for (3aS,9bS)-6-methoxy-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride?
The canonical SMILES for (3aS,9bS)-6-methoxy-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride is C=CCN1CC[C@H]2c3cccc(OC)c3CC[C@@H]21.Cl.
What is the InChIKey of (3aS,9bS)-6-methoxy-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride?
The InChIKey is UHKRDCUHXNNGHA-SLHAJLBXSA-N. The full InChI is InChI=1S/C16H21NO.ClH/c1-3-10-17-11-9-13-12-5-4-6-16(18-2)14(12)7-8-15(13)17;/h3-6,13,15H,1,7-11H2,2H3;1H/t13-,15-;/m0./s1.
What are the key properties of (3aS,9bS)-6-methoxy-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride?
(3aS,9bS)-6-methoxy-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride has a molecular weight of 279.81 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bS)-6-methoxy-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride is sourced from PubChem (CID 67720463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).