(1S,1aR,6bR)-2-(3-chlorophenyl)-1-phenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole

C22H15ClF3N — CID 172643137

IUPAC(1S,1aR,6bR)-2-(3-chlorophenyl)-1-phenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole
SMILESFC(F)(F)[C@]1(c2ccccc2)[C@H]2c3ccccc3N(c3cccc(Cl)c3)[C@H]21
InChIInChI=1S/C22H15ClF3N/c23-15-9-6-10-16(13-15)27-18-12-5-4-11-17(18)19-20(27)21(19,22(24,25)26)14-7-2-1-3-8-14/h1-13,19-20H/t19-,20+,21+/m0/s1
InChIKeyHOESEENYDSMQDS-PWRODBHTSA-N
MW385.82 g/mol
LogP6.46
Rot. Bonds2

About (1S,1aR,6bR)-2-(3-chlorophenyl)-1-phenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole

(1S,1aR,6bR)-2-(3-chlorophenyl)-1-phenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole (PubChem CID 172643137) has the molecular formula C22H15ClF3N and a molecular weight of 385.82 g/mol. Its IUPAC name is (1S,1aR,6bR)-2-(3-chlorophenyl)-1-phenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole.

Molecular Properties

Compound Name(1S,1aR,6bR)-2-(3-chlorophenyl)-1-phenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole
PubChem CID172643137
Molecular FormulaC22H15ClF3N
Molecular Weight385.82 g/mol
Exact Mass385.08
IUPAC Name(1S,1aR,6bR)-2-(3-chlorophenyl)-1-phenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole
SMILESFC(F)(F)[C@]1(c2ccccc2)[C@H]2c3ccccc3N(c3cccc(Cl)c3)[C@H]21
InChIInChI=1S/C22H15ClF3N/c23-15-9-6-10-16(13-15)27-18-12-5-4-11-17(18)19-20(27)21(19,22(24,25)26)14-7-2-1-3-8-14/h1-13,19-20H/t19-,20+,21+/m0/s1
InChIKeyHOESEENYDSMQDS-PWRODBHTSA-N
XLogP6.46
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.82
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,1aR,6bR)-2-(3-chlorophenyl)-1-phenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole?
The IUPAC name of (1S,1aR,6bR)-2-(3-chlorophenyl)-1-phenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole (CID 172643137) is (1S,1aR,6bR)-2-(3-chlorophenyl)-1-phenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole.
What is the SMILES notation for (1S,1aR,6bR)-2-(3-chlorophenyl)-1-phenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole?
The canonical SMILES for (1S,1aR,6bR)-2-(3-chlorophenyl)-1-phenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole is FC(F)(F)[C@]1(c2ccccc2)[C@H]2c3ccccc3N(c3cccc(Cl)c3)[C@H]21.
What is the InChIKey of (1S,1aR,6bR)-2-(3-chlorophenyl)-1-phenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole?
The InChIKey is HOESEENYDSMQDS-PWRODBHTSA-N. The full InChI is InChI=1S/C22H15ClF3N/c23-15-9-6-10-16(13-15)27-18-12-5-4-11-17(18)19-20(27)21(19,22(24,25)26)14-7-2-1-3-8-14/h1-13,19-20H/t19-,20+,21+/m0/s1.
What are the key properties of (1S,1aR,6bR)-2-(3-chlorophenyl)-1-phenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole?
(1S,1aR,6bR)-2-(3-chlorophenyl)-1-phenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole has a molecular weight of 385.82 g/mol, XLogP of 6.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,1aR,6bR)-2-(3-chlorophenyl)-1-phenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole is sourced from PubChem (CID 172643137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).