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

C22H24N2 — CID 90672158

IUPAC(5aS,6aR,9S)-7-methyl-9-(4-methylphenyl)-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline
SMILESCc1ccc([C@@H]2C=C3c4cccc5c4[C@@H](CN5)C[C@H]3N(C)C2)cc1
InChIInChI=1S/C22H24N2/c1-14-6-8-15(9-7-14)17-10-19-18-4-3-5-20-22(18)16(12-23-20)11-21(19)24(2)13-17/h3-10,16-17,21,23H,11-13H2,1-2H3/t16-,17-,21-/m1/s1
InChIKeyCXHSJWYXLQDHRT-CBGDNZLLSA-N
MW316.45 g/mol
LogP4.39
Rot. Bonds1

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

(5aS,6aR,9S)-7-methyl-9-(4-methylphenyl)-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline (PubChem CID 90672158) has the molecular formula C22H24N2 and a molecular weight of 316.45 g/mol. Its IUPAC name is (5aS,6aR,9S)-7-methyl-9-(4-methylphenyl)-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline.

Molecular Properties

Compound Name(5aS,6aR,9S)-7-methyl-9-(4-methylphenyl)-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline
PubChem CID90672158
Molecular FormulaC22H24N2
Molecular Weight316.45 g/mol
Exact Mass316.19
IUPAC Name(5aS,6aR,9S)-7-methyl-9-(4-methylphenyl)-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline
SMILESCc1ccc([C@@H]2C=C3c4cccc5c4[C@@H](CN5)C[C@H]3N(C)C2)cc1
InChIInChI=1S/C22H24N2/c1-14-6-8-15(9-7-14)17-10-19-18-4-3-5-20-22(18)16(12-23-20)11-21(19)24(2)13-17/h3-10,16-17,21,23H,11-13H2,1-2H3/t16-,17-,21-/m1/s1
InChIKeyCXHSJWYXLQDHRT-CBGDNZLLSA-N
XLogP4.39
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5aS,6aR,9S)-7-methyl-9-(4-methylphenyl)-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline?
The IUPAC name of (5aS,6aR,9S)-7-methyl-9-(4-methylphenyl)-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline (CID 90672158) is (5aS,6aR,9S)-7-methyl-9-(4-methylphenyl)-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline.
What is the SMILES notation for (5aS,6aR,9S)-7-methyl-9-(4-methylphenyl)-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline?
The canonical SMILES for (5aS,6aR,9S)-7-methyl-9-(4-methylphenyl)-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline is Cc1ccc([C@@H]2C=C3c4cccc5c4[C@@H](CN5)C[C@H]3N(C)C2)cc1.
What is the InChIKey of (5aS,6aR,9S)-7-methyl-9-(4-methylphenyl)-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline?
The InChIKey is CXHSJWYXLQDHRT-CBGDNZLLSA-N. The full InChI is InChI=1S/C22H24N2/c1-14-6-8-15(9-7-14)17-10-19-18-4-3-5-20-22(18)16(12-23-20)11-21(19)24(2)13-17/h3-10,16-17,21,23H,11-13H2,1-2H3/t16-,17-,21-/m1/s1.
What are the key properties of (5aS,6aR,9S)-7-methyl-9-(4-methylphenyl)-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline?
(5aS,6aR,9S)-7-methyl-9-(4-methylphenyl)-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline has a molecular weight of 316.45 g/mol, XLogP of 4.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6aR,9S)-7-methyl-9-(4-methylphenyl)-5,5a,6,6a,8,9-hexahydro-4H-indolo[4,3-fg]quinoline is sourced from PubChem (CID 90672158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).