(5aS,6aR,9R)-7-methyl-9-phenyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline

C21H22N2 — CID 90672159

IUPAC(5aS,6aR,9R)-7-methyl-9-phenyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline
SMILESCN1C[C@@H](c2ccccc2)C=C2c3cccc4c3[C@@H](CN4)C[C@H]21
InChIInChI=1S/C21H22N2/c1-23-13-16(14-6-3-2-4-7-14)10-18-17-8-5-9-19-21(17)15(12-22-19)11-20(18)23/h2-10,15-16,20,22H,11-13H2,1H3/t15-,16+,20-/m1/s1
InChIKeyGXDYSBPEAUPTNF-GQIGUUNPSA-N
MW302.42 g/mol
LogP4.08
Rot. Bonds1

About (5aS,6aR,9R)-7-methyl-9-phenyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline

(5aS,6aR,9R)-7-methyl-9-phenyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline (PubChem CID 90672159) has the molecular formula C21H22N2 and a molecular weight of 302.42 g/mol. Its IUPAC name is (5aS,6aR,9R)-7-methyl-9-phenyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline.

Molecular Properties

Compound Name(5aS,6aR,9R)-7-methyl-9-phenyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline
PubChem CID90672159
Molecular FormulaC21H22N2
Molecular Weight302.42 g/mol
Exact Mass302.18
IUPAC Name(5aS,6aR,9R)-7-methyl-9-phenyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline
SMILESCN1C[C@@H](c2ccccc2)C=C2c3cccc4c3[C@@H](CN4)C[C@H]21
InChIInChI=1S/C21H22N2/c1-23-13-16(14-6-3-2-4-7-14)10-18-17-8-5-9-19-21(17)15(12-22-19)11-20(18)23/h2-10,15-16,20,22H,11-13H2,1H3/t15-,16+,20-/m1/s1
InChIKeyGXDYSBPEAUPTNF-GQIGUUNPSA-N
XLogP4.08
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5aS,6aR,9R)-7-methyl-9-phenyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline?
The IUPAC name of (5aS,6aR,9R)-7-methyl-9-phenyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline (CID 90672159) is (5aS,6aR,9R)-7-methyl-9-phenyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline.
What is the SMILES notation for (5aS,6aR,9R)-7-methyl-9-phenyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline?
The canonical SMILES for (5aS,6aR,9R)-7-methyl-9-phenyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline is CN1C[C@@H](c2ccccc2)C=C2c3cccc4c3[C@@H](CN4)C[C@H]21.
What is the InChIKey of (5aS,6aR,9R)-7-methyl-9-phenyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline?
The InChIKey is GXDYSBPEAUPTNF-GQIGUUNPSA-N. The full InChI is InChI=1S/C21H22N2/c1-23-13-16(14-6-3-2-4-7-14)10-18-17-8-5-9-19-21(17)15(12-22-19)11-20(18)23/h2-10,15-16,20,22H,11-13H2,1H3/t15-,16+,20-/m1/s1.
What are the key properties of (5aS,6aR,9R)-7-methyl-9-phenyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline?
(5aS,6aR,9R)-7-methyl-9-phenyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline has a molecular weight of 302.42 g/mol, XLogP of 4.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6aR,9R)-7-methyl-9-phenyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline is sourced from PubChem (CID 90672159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).