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

C21H26ClN — CID 70394737

IUPAC(3aS,5S,9bS)-5-phenyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride
SMILESCCCN1CC[C@H]2c3ccccc3[C@H](c3ccccc3)C[C@@H]21.Cl
InChIInChI=1S/C21H25N.ClH/c1-2-13-22-14-12-19-17-10-6-7-11-18(17)20(15-21(19)22)16-8-4-3-5-9-16;/h3-11,19-21H,2,12-15H2,1H3;1H/t19-,20-,21-;/m0./s1
InChIKeyJVYIQGGMIAPCJF-OCIDDWSYSA-N
MW327.90 g/mol
LogP5.21
Rot. Bonds3

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

(3aS,5S,9bS)-5-phenyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride (PubChem CID 70394737) has the molecular formula C21H26ClN and a molecular weight of 327.90 g/mol. Its IUPAC name is (3aS,5S,9bS)-5-phenyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride.

Molecular Properties

Compound Name(3aS,5S,9bS)-5-phenyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride
PubChem CID70394737
Molecular FormulaC21H26ClN
Molecular Weight327.90 g/mol
Exact Mass327.18
IUPAC Name(3aS,5S,9bS)-5-phenyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride
SMILESCCCN1CC[C@H]2c3ccccc3[C@H](c3ccccc3)C[C@@H]21.Cl
InChIInChI=1S/C21H25N.ClH/c1-2-13-22-14-12-19-17-10-6-7-11-18(17)20(15-21(19)22)16-8-4-3-5-9-16;/h3-11,19-21H,2,12-15H2,1H3;1H/t19-,20-,21-;/m0./s1
InChIKeyJVYIQGGMIAPCJF-OCIDDWSYSA-N
XLogP5.21
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.90
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,9bS)-5-phenyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride?
The IUPAC name of (3aS,5S,9bS)-5-phenyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride (CID 70394737) is (3aS,5S,9bS)-5-phenyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride.
What is the SMILES notation for (3aS,5S,9bS)-5-phenyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride?
The canonical SMILES for (3aS,5S,9bS)-5-phenyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride is CCCN1CC[C@H]2c3ccccc3[C@H](c3ccccc3)C[C@@H]21.Cl.
What is the InChIKey of (3aS,5S,9bS)-5-phenyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride?
The InChIKey is JVYIQGGMIAPCJF-OCIDDWSYSA-N. The full InChI is InChI=1S/C21H25N.ClH/c1-2-13-22-14-12-19-17-10-6-7-11-18(17)20(15-21(19)22)16-8-4-3-5-9-16;/h3-11,19-21H,2,12-15H2,1H3;1H/t19-,20-,21-;/m0./s1.
What are the key properties of (3aS,5S,9bS)-5-phenyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride?
(3aS,5S,9bS)-5-phenyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride has a molecular weight of 327.90 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,9bS)-5-phenyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride is sourced from PubChem (CID 70394737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).