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

C18H18ClN — CID 73356927

IUPAC(1S,3aR,9bS)-6-chloro-1-phenyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole
SMILESClc1cccc2c1CC[C@H]1NC[C@H](c3ccccc3)[C@@H]21
InChIInChI=1S/C18H18ClN/c19-16-8-4-7-14-13(16)9-10-17-18(14)15(11-20-17)12-5-2-1-3-6-12/h1-8,15,17-18,20H,9-11H2/t15-,17-,18-/m1/s1
InChIKeyNCPFSSICYASJEG-KBAYOESNSA-N
MW283.80 g/mol
LogP4.13
Rot. Bonds1

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

(1S,3aR,9bS)-6-chloro-1-phenyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole (PubChem CID 73356927) has the molecular formula C18H18ClN and a molecular weight of 283.80 g/mol. Its IUPAC name is (1S,3aR,9bS)-6-chloro-1-phenyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole.

Molecular Properties

Compound Name(1S,3aR,9bS)-6-chloro-1-phenyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole
PubChem CID73356927
Molecular FormulaC18H18ClN
Molecular Weight283.80 g/mol
Exact Mass283.11
IUPAC Name(1S,3aR,9bS)-6-chloro-1-phenyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole
SMILESClc1cccc2c1CC[C@H]1NC[C@H](c3ccccc3)[C@@H]21
InChIInChI=1S/C18H18ClN/c19-16-8-4-7-14-13(16)9-10-17-18(14)15(11-20-17)12-5-2-1-3-6-12/h1-8,15,17-18,20H,9-11H2/t15-,17-,18-/m1/s1
InChIKeyNCPFSSICYASJEG-KBAYOESNSA-N
XLogP4.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 54.13
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-chloro-1-phenyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole?
The IUPAC name of (1S,3aR,9bS)-6-chloro-1-phenyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole (CID 73356927) is (1S,3aR,9bS)-6-chloro-1-phenyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole.
What is the SMILES notation for (1S,3aR,9bS)-6-chloro-1-phenyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole?
The canonical SMILES for (1S,3aR,9bS)-6-chloro-1-phenyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole is Clc1cccc2c1CC[C@H]1NC[C@H](c3ccccc3)[C@@H]21.
What is the InChIKey of (1S,3aR,9bS)-6-chloro-1-phenyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole?
The InChIKey is NCPFSSICYASJEG-KBAYOESNSA-N. The full InChI is InChI=1S/C18H18ClN/c19-16-8-4-7-14-13(16)9-10-17-18(14)15(11-20-17)12-5-2-1-3-6-12/h1-8,15,17-18,20H,9-11H2/t15-,17-,18-/m1/s1.
What are the key properties of (1S,3aR,9bS)-6-chloro-1-phenyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole?
(1S,3aR,9bS)-6-chloro-1-phenyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole has a molecular weight of 283.80 g/mol, XLogP of 4.13, 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-chloro-1-phenyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole is sourced from PubChem (CID 73356927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).