(6aR,9R)-7-methyl-4-(4-methylphenyl)sulfonyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid

C23H22N2O4S — CID 135055700

IUPAC(6aR,9R)-7-methyl-4-(4-methylphenyl)sulfonyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2cc3c4c(cccc42)C2=C[C@@H](C(=O)O)CN(C)[C@@H]2C3)cc1
InChIInChI=1S/C23H22N2O4S/c1-14-6-8-17(9-7-14)30(28,29)25-13-15-11-21-19(10-16(23(26)27)12-24(21)2)18-4-3-5-20(25)22(15)18/h3-10,13,16,21H,11-12H2,1-2H3,(H,26,27)/t16-,21-/m1/s1
InChIKeyGXCIIRKNDBTJFN-IIBYNOLFSA-N
MW422.51 g/mol
LogP3.14
Rot. Bonds3

About (6aR,9R)-7-methyl-4-(4-methylphenyl)sulfonyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid

(6aR,9R)-7-methyl-4-(4-methylphenyl)sulfonyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid (PubChem CID 135055700) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is (6aR,9R)-7-methyl-4-(4-methylphenyl)sulfonyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid.

Molecular Properties

Compound Name(6aR,9R)-7-methyl-4-(4-methylphenyl)sulfonyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid
PubChem CID135055700
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Name(6aR,9R)-7-methyl-4-(4-methylphenyl)sulfonyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2cc3c4c(cccc42)C2=C[C@@H](C(=O)O)CN(C)[C@@H]2C3)cc1
InChIInChI=1S/C23H22N2O4S/c1-14-6-8-17(9-7-14)30(28,29)25-13-15-11-21-19(10-16(23(26)27)12-24(21)2)18-4-3-5-20(25)22(15)18/h3-10,13,16,21H,11-12H2,1-2H3,(H,26,27)/t16-,21-/m1/s1
InChIKeyGXCIIRKNDBTJFN-IIBYNOLFSA-N
XLogP3.14
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6aR,9R)-7-methyl-4-(4-methylphenyl)sulfonyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid with MolForge

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Related Compounds

methyl (6aR,9S)-4,7-bis-(4-methylphenyl)sulfonyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylate
CID 25146296
(9R)-4-acetyl-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 168945021
methyl (2E)-2-[3-(4-methylphenyl)sulfonyl-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-ylidene]acetate
CID 11047528
(6aR,9R)-N,N-diethyl-7-methyl-4-(oxane-4-carbonyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 170763706
N-[1-(4-methylphenyl)azetidin-3-yl]-4-(3-phenylindol-1-yl)sulfonylbenzamide
CID 58855815
1-(benzenesulfonyl)-4,5-dihydro-3H-benzo[cd]indol-4-amine
CID 71458811
methyl 2-[1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-5-yl]acetate
CID 15338578
tert-butyl (6aR,9R)-9-(diethylcarbamoyl)-7-(trideuteriomethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate
CID 168945075
3-(benzenesulfonyl)-11-(cyclopropylamino)-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 22567444
tert-butyl N-methyl-N-[(4R,5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylprop-2-enyl)-4,5-dihydro-3H-benzo[cd]indol-4-yl]carbamate
CID 10815070
(6aR,9R)-5-bromo-N,N-diethyl-7-methyl-4-propanoyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 169001441
1-[3-methyl-4-[2-[3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 71240572

Frequently Asked Questions

What is the IUPAC name of (6aR,9R)-7-methyl-4-(4-methylphenyl)sulfonyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid?
The IUPAC name of (6aR,9R)-7-methyl-4-(4-methylphenyl)sulfonyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid (CID 135055700) is (6aR,9R)-7-methyl-4-(4-methylphenyl)sulfonyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid.
What is the SMILES notation for (6aR,9R)-7-methyl-4-(4-methylphenyl)sulfonyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid?
The canonical SMILES for (6aR,9R)-7-methyl-4-(4-methylphenyl)sulfonyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid is Cc1ccc(S(=O)(=O)n2cc3c4c(cccc42)C2=C[C@@H](C(=O)O)CN(C)[C@@H]2C3)cc1.
What is the InChIKey of (6aR,9R)-7-methyl-4-(4-methylphenyl)sulfonyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid?
The InChIKey is GXCIIRKNDBTJFN-IIBYNOLFSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-14-6-8-17(9-7-14)30(28,29)25-13-15-11-21-19(10-16(23(26)27)12-24(21)2)18-4-3-5-20(25)22(15)18/h3-10,13,16,21H,11-12H2,1-2H3,(H,26,27)/t16-,21-/m1/s1.
What are the key properties of (6aR,9R)-7-methyl-4-(4-methylphenyl)sulfonyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid?
(6aR,9R)-7-methyl-4-(4-methylphenyl)sulfonyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid has a molecular weight of 422.51 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R)-7-methyl-4-(4-methylphenyl)sulfonyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid is sourced from PubChem (CID 135055700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).