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

C21H21ClN2 — CID 90672162

IUPAC(5aS,6aR)-9-(4-chlorophenyl)-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline
SMILESCN1CC(c2ccc(Cl)cc2)C=C2c3cccc4c3[C@@H](CN4)C[C@H]21
InChIInChI=1S/C21H21ClN2/c1-24-12-15(13-5-7-16(22)8-6-13)9-18-17-3-2-4-19-21(17)14(11-23-19)10-20(18)24/h2-9,14-15,20,23H,10-12H2,1H3/t14-,15?,20-/m1/s1
InChIKeyGJLNCXISLAAFBD-GMOTXPODSA-N
MW336.87 g/mol
LogP4.73
Rot. Bonds1

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

(5aS,6aR)-9-(4-chlorophenyl)-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline (PubChem CID 90672162) has the molecular formula C21H21ClN2 and a molecular weight of 336.87 g/mol. Its IUPAC name is (5aS,6aR)-9-(4-chlorophenyl)-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline.

Molecular Properties

Compound Name(5aS,6aR)-9-(4-chlorophenyl)-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline
PubChem CID90672162
Molecular FormulaC21H21ClN2
Molecular Weight336.87 g/mol
Exact Mass336.14
IUPAC Name(5aS,6aR)-9-(4-chlorophenyl)-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline
SMILESCN1CC(c2ccc(Cl)cc2)C=C2c3cccc4c3[C@@H](CN4)C[C@H]21
InChIInChI=1S/C21H21ClN2/c1-24-12-15(13-5-7-16(22)8-6-13)9-18-17-3-2-4-19-21(17)14(11-23-19)10-20(18)24/h2-9,14-15,20,23H,10-12H2,1H3/t14-,15?,20-/m1/s1
InChIKeyGJLNCXISLAAFBD-GMOTXPODSA-N
XLogP4.73
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.87
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5aS,6aR)-9-(4-chlorophenyl)-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline?
The IUPAC name of (5aS,6aR)-9-(4-chlorophenyl)-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline (CID 90672162) is (5aS,6aR)-9-(4-chlorophenyl)-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline.
What is the SMILES notation for (5aS,6aR)-9-(4-chlorophenyl)-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline?
The canonical SMILES for (5aS,6aR)-9-(4-chlorophenyl)-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline is CN1CC(c2ccc(Cl)cc2)C=C2c3cccc4c3[C@@H](CN4)C[C@H]21.
What is the InChIKey of (5aS,6aR)-9-(4-chlorophenyl)-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline?
The InChIKey is GJLNCXISLAAFBD-GMOTXPODSA-N. The full InChI is InChI=1S/C21H21ClN2/c1-24-12-15(13-5-7-16(22)8-6-13)9-18-17-3-2-4-19-21(17)14(11-23-19)10-20(18)24/h2-9,14-15,20,23H,10-12H2,1H3/t14-,15?,20-/m1/s1.
What are the key properties of (5aS,6aR)-9-(4-chlorophenyl)-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline?
(5aS,6aR)-9-(4-chlorophenyl)-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline has a molecular weight of 336.87 g/mol, XLogP of 4.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6aR)-9-(4-chlorophenyl)-7-methyl-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline is sourced from PubChem (CID 90672162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).