(3aR,9bS)-3-(2-morpholin-4-ylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-ol;dihydrochloride

C18H28Cl2N2O2 — CID 67780321

IUPAC(3aR,9bS)-3-(2-morpholin-4-ylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-ol;dihydrochloride
SMILESCl.Cl.Oc1cccc2c1CC[C@@H]1[C@H]2CCN1CCN1CCOCC1
InChIInChI=1S/C18H26N2O2.2ClH/c21-18-3-1-2-14-15-6-7-20(17(15)5-4-16(14)18)9-8-19-10-12-22-13-11-19;;/h1-3,15,17,21H,4-13H2;2*1H/t15-,17+;;/m0../s1
InChIKeyLXVVXDJNBCNQCH-WUGUAYAESA-N
MW375.34 g/mol
LogP2.67
Rot. Bonds3

About (3aR,9bS)-3-(2-morpholin-4-ylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-ol;dihydrochloride

(3aR,9bS)-3-(2-morpholin-4-ylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-ol;dihydrochloride (PubChem CID 67780321) has the molecular formula C18H28Cl2N2O2 and a molecular weight of 375.34 g/mol. Its IUPAC name is (3aR,9bS)-3-(2-morpholin-4-ylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-ol;dihydrochloride.

Molecular Properties

Compound Name(3aR,9bS)-3-(2-morpholin-4-ylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-ol;dihydrochloride
PubChem CID67780321
Molecular FormulaC18H28Cl2N2O2
Molecular Weight375.34 g/mol
Exact Mass374.15
IUPAC Name(3aR,9bS)-3-(2-morpholin-4-ylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-ol;dihydrochloride
SMILESCl.Cl.Oc1cccc2c1CC[C@@H]1[C@H]2CCN1CCN1CCOCC1
InChIInChI=1S/C18H26N2O2.2ClH/c21-18-3-1-2-14-15-6-7-20(17(15)5-4-16(14)18)9-8-19-10-12-22-13-11-19;;/h1-3,15,17,21H,4-13H2;2*1H/t15-,17+;;/m0../s1
InChIKeyLXVVXDJNBCNQCH-WUGUAYAESA-N
XLogP2.67
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-3-(2-morpholin-4-ylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-ol;dihydrochloride?
The IUPAC name of (3aR,9bS)-3-(2-morpholin-4-ylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-ol;dihydrochloride (CID 67780321) is (3aR,9bS)-3-(2-morpholin-4-ylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-ol;dihydrochloride.
What is the SMILES notation for (3aR,9bS)-3-(2-morpholin-4-ylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-ol;dihydrochloride?
The canonical SMILES for (3aR,9bS)-3-(2-morpholin-4-ylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-ol;dihydrochloride is Cl.Cl.Oc1cccc2c1CC[C@@H]1[C@H]2CCN1CCN1CCOCC1.
What is the InChIKey of (3aR,9bS)-3-(2-morpholin-4-ylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-ol;dihydrochloride?
The InChIKey is LXVVXDJNBCNQCH-WUGUAYAESA-N. The full InChI is InChI=1S/C18H26N2O2.2ClH/c21-18-3-1-2-14-15-6-7-20(17(15)5-4-16(14)18)9-8-19-10-12-22-13-11-19;;/h1-3,15,17,21H,4-13H2;2*1H/t15-,17+;;/m0../s1.
What are the key properties of (3aR,9bS)-3-(2-morpholin-4-ylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-ol;dihydrochloride?
(3aR,9bS)-3-(2-morpholin-4-ylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-ol;dihydrochloride has a molecular weight of 375.34 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-3-(2-morpholin-4-ylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-ol;dihydrochloride is sourced from PubChem (CID 67780321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).