(6aR,9S)-9-(1,3-benzodioxol-5-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline

C22H20N2O2 — CID 90672165

IUPAC(6aR,9S)-9-(1,3-benzodioxol-5-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline
SMILESCN1C[C@H](c2ccc3c(c2)OCO3)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C22H20N2O2/c1-24-11-15(13-5-6-20-21(9-13)26-12-25-20)7-17-16-3-2-4-18-22(16)14(10-23-18)8-19(17)24/h2-7,9-10,15,19,23H,8,11-12H2,1H3/t15-,19-/m1/s1
InChIKeyHNPVPCGVHRDKDS-DNVCBOLYSA-N
MW344.41 g/mol
LogP3.93
Rot. Bonds1

About (6aR,9S)-9-(1,3-benzodioxol-5-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline

(6aR,9S)-9-(1,3-benzodioxol-5-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline (PubChem CID 90672165) has the molecular formula C22H20N2O2 and a molecular weight of 344.41 g/mol. Its IUPAC name is (6aR,9S)-9-(1,3-benzodioxol-5-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline.

Molecular Properties

Compound Name(6aR,9S)-9-(1,3-benzodioxol-5-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline
PubChem CID90672165
Molecular FormulaC22H20N2O2
Molecular Weight344.41 g/mol
Exact Mass344.15
IUPAC Name(6aR,9S)-9-(1,3-benzodioxol-5-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline
SMILESCN1C[C@H](c2ccc3c(c2)OCO3)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C22H20N2O2/c1-24-11-15(13-5-6-20-21(9-13)26-12-25-20)7-17-16-3-2-4-18-22(16)14(10-23-18)8-19(17)24/h2-7,9-10,15,19,23H,8,11-12H2,1H3/t15-,19-/m1/s1
InChIKeyHNPVPCGVHRDKDS-DNVCBOLYSA-N
XLogP3.93
TPSA37.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6aR,9S)-9-(1,3-benzodioxol-5-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline?
The IUPAC name of (6aR,9S)-9-(1,3-benzodioxol-5-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline (CID 90672165) is (6aR,9S)-9-(1,3-benzodioxol-5-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline.
What is the SMILES notation for (6aR,9S)-9-(1,3-benzodioxol-5-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline?
The canonical SMILES for (6aR,9S)-9-(1,3-benzodioxol-5-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline is CN1C[C@H](c2ccc3c(c2)OCO3)C=C2c3cccc4[nH]cc(c34)C[C@H]21.
What is the InChIKey of (6aR,9S)-9-(1,3-benzodioxol-5-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline?
The InChIKey is HNPVPCGVHRDKDS-DNVCBOLYSA-N. The full InChI is InChI=1S/C22H20N2O2/c1-24-11-15(13-5-6-20-21(9-13)26-12-25-20)7-17-16-3-2-4-18-22(16)14(10-23-18)8-19(17)24/h2-7,9-10,15,19,23H,8,11-12H2,1H3/t15-,19-/m1/s1.
What are the key properties of (6aR,9S)-9-(1,3-benzodioxol-5-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline?
(6aR,9S)-9-(1,3-benzodioxol-5-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline has a molecular weight of 344.41 g/mol, XLogP of 3.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9S)-9-(1,3-benzodioxol-5-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline is sourced from PubChem (CID 90672165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).