(1S,3aR,9bS)-6,7-dichloro-1-phenyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole

C18H17Cl2N — CID 73347777

IUPAC(1S,3aR,9bS)-6,7-dichloro-1-phenyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole
SMILESClc1ccc2c(c1Cl)CC[C@H]1NC[C@H](c3ccccc3)[C@@H]21
InChIInChI=1S/C18H17Cl2N/c19-15-8-6-12-13(18(15)20)7-9-16-17(12)14(10-21-16)11-4-2-1-3-5-11/h1-6,8,14,16-17,21H,7,9-10H2/t14-,16-,17-/m1/s1
InChIKeyXWQSXOFSOWLMBI-DJIMGWMZSA-N
MW318.25 g/mol
LogP4.78
Rot. Bonds1

About (1S,3aR,9bS)-6,7-dichloro-1-phenyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole

(1S,3aR,9bS)-6,7-dichloro-1-phenyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole (PubChem CID 73347777) has the molecular formula C18H17Cl2N and a molecular weight of 318.25 g/mol. Its IUPAC name is (1S,3aR,9bS)-6,7-dichloro-1-phenyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole.

Molecular Properties

Compound Name(1S,3aR,9bS)-6,7-dichloro-1-phenyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole
PubChem CID73347777
Molecular FormulaC18H17Cl2N
Molecular Weight318.25 g/mol
Exact Mass317.07
IUPAC Name(1S,3aR,9bS)-6,7-dichloro-1-phenyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole
SMILESClc1ccc2c(c1Cl)CC[C@H]1NC[C@H](c3ccccc3)[C@@H]21
InChIInChI=1S/C18H17Cl2N/c19-15-8-6-12-13(18(15)20)7-9-16-17(12)14(10-21-16)11-4-2-1-3-5-11/h1-6,8,14,16-17,21H,7,9-10H2/t14-,16-,17-/m1/s1
InChIKeyXWQSXOFSOWLMBI-DJIMGWMZSA-N
XLogP4.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,3aR,9bS)-6,7-dichloro-1-phenyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole?
The IUPAC name of (1S,3aR,9bS)-6,7-dichloro-1-phenyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole (CID 73347777) is (1S,3aR,9bS)-6,7-dichloro-1-phenyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole.
What is the SMILES notation for (1S,3aR,9bS)-6,7-dichloro-1-phenyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole?
The canonical SMILES for (1S,3aR,9bS)-6,7-dichloro-1-phenyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole is Clc1ccc2c(c1Cl)CC[C@H]1NC[C@H](c3ccccc3)[C@@H]21.
What is the InChIKey of (1S,3aR,9bS)-6,7-dichloro-1-phenyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole?
The InChIKey is XWQSXOFSOWLMBI-DJIMGWMZSA-N. The full InChI is InChI=1S/C18H17Cl2N/c19-15-8-6-12-13(18(15)20)7-9-16-17(12)14(10-21-16)11-4-2-1-3-5-11/h1-6,8,14,16-17,21H,7,9-10H2/t14-,16-,17-/m1/s1.
What are the key properties of (1S,3aR,9bS)-6,7-dichloro-1-phenyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole?
(1S,3aR,9bS)-6,7-dichloro-1-phenyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole has a molecular weight of 318.25 g/mol, XLogP of 4.78, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,9bS)-6,7-dichloro-1-phenyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole is sourced from PubChem (CID 73347777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).