(3aR,5R,9bR)-3-ethyl-5-phenyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride

C20H24ClN — CID 67894852

IUPAC(3aR,5R,9bR)-3-ethyl-5-phenyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride
SMILESCCN1CC[C@@H]2c3ccccc3[C@@H](c3ccccc3)C[C@H]21.Cl
InChIInChI=1S/C20H23N.ClH/c1-2-21-13-12-18-16-10-6-7-11-17(16)19(14-20(18)21)15-8-4-3-5-9-15;/h3-11,18-20H,2,12-14H2,1H3;1H/t18-,19-,20-;/m1./s1
InChIKeyOGNOUQVUYRSMSD-DEXIKXDTSA-N
MW313.87 g/mol
LogP4.82
Rot. Bonds2

About (3aR,5R,9bR)-3-ethyl-5-phenyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride

(3aR,5R,9bR)-3-ethyl-5-phenyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride (PubChem CID 67894852) has the molecular formula C20H24ClN and a molecular weight of 313.87 g/mol. Its IUPAC name is (3aR,5R,9bR)-3-ethyl-5-phenyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride.

Molecular Properties

Compound Name(3aR,5R,9bR)-3-ethyl-5-phenyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride
PubChem CID67894852
Molecular FormulaC20H24ClN
Molecular Weight313.87 g/mol
Exact Mass313.16
IUPAC Name(3aR,5R,9bR)-3-ethyl-5-phenyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride
SMILESCCN1CC[C@@H]2c3ccccc3[C@@H](c3ccccc3)C[C@H]21.Cl
InChIInChI=1S/C20H23N.ClH/c1-2-21-13-12-18-16-10-6-7-11-17(16)19(14-20(18)21)15-8-4-3-5-9-15;/h3-11,18-20H,2,12-14H2,1H3;1H/t18-,19-,20-;/m1./s1
InChIKeyOGNOUQVUYRSMSD-DEXIKXDTSA-N
XLogP4.82
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.87
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,9bR)-3-ethyl-5-phenyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride?
The IUPAC name of (3aR,5R,9bR)-3-ethyl-5-phenyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride (CID 67894852) is (3aR,5R,9bR)-3-ethyl-5-phenyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride.
What is the SMILES notation for (3aR,5R,9bR)-3-ethyl-5-phenyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride?
The canonical SMILES for (3aR,5R,9bR)-3-ethyl-5-phenyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride is CCN1CC[C@@H]2c3ccccc3[C@@H](c3ccccc3)C[C@H]21.Cl.
What is the InChIKey of (3aR,5R,9bR)-3-ethyl-5-phenyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride?
The InChIKey is OGNOUQVUYRSMSD-DEXIKXDTSA-N. The full InChI is InChI=1S/C20H23N.ClH/c1-2-21-13-12-18-16-10-6-7-11-17(16)19(14-20(18)21)15-8-4-3-5-9-15;/h3-11,18-20H,2,12-14H2,1H3;1H/t18-,19-,20-;/m1./s1.
What are the key properties of (3aR,5R,9bR)-3-ethyl-5-phenyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride?
(3aR,5R,9bR)-3-ethyl-5-phenyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride has a molecular weight of 313.87 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,9bR)-3-ethyl-5-phenyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride is sourced from PubChem (CID 67894852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).