(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole

C17H16F2N2 — CID 13014387

IUPAC(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole
SMILESFc1ccc(N2c3ccc(F)cc3[C@@H]3CNCC[C@H]32)cc1
InChIInChI=1S/C17H16F2N2/c18-11-1-4-13(5-2-11)21-16-6-3-12(19)9-14(16)15-10-20-8-7-17(15)21/h1-6,9,15,17,20H,7-8,10H2/t15-,17+/m0/s1
InChIKeyDCTSSEIHVASKBC-DOTOQJQBSA-N
MW286.32 g/mol
LogP3.56
Rot. Bonds1

About (4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole

(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole (PubChem CID 13014387) has the molecular formula C17H16F2N2 and a molecular weight of 286.32 g/mol. Its IUPAC name is (4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole
PubChem CID13014387
Molecular FormulaC17H16F2N2
Molecular Weight286.32 g/mol
Exact Mass286.13
IUPAC Name(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole
SMILESFc1ccc(N2c3ccc(F)cc3[C@@H]3CNCC[C@H]32)cc1
InChIInChI=1S/C17H16F2N2/c18-11-1-4-13(5-2-11)21-16-6-3-12(19)9-14(16)15-10-20-8-7-17(15)21/h1-6,9,15,17,20H,7-8,10H2/t15-,17+/m0/s1
InChIKeyDCTSSEIHVASKBC-DOTOQJQBSA-N
XLogP3.56
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole?
The IUPAC name of (4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole (CID 13014387) is (4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole.
What is the SMILES notation for (4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole?
The canonical SMILES for (4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole is Fc1ccc(N2c3ccc(F)cc3[C@@H]3CNCC[C@H]32)cc1.
What is the InChIKey of (4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole?
The InChIKey is DCTSSEIHVASKBC-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H16F2N2/c18-11-1-4-13(5-2-11)21-16-6-3-12(19)9-14(16)15-10-20-8-7-17(15)21/h1-6,9,15,17,20H,7-8,10H2/t15-,17+/m0/s1.
What are the key properties of (4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole?
(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole has a molecular weight of 286.32 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole is sourced from PubChem (CID 13014387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).