methyl (6aR,9S)-4,7-bis-(4-methylphenyl)sulfonyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylate

C30H28N2O6S2 — CID 25146296

IUPACmethyl (6aR,9S)-4,7-bis-(4-methylphenyl)sulfonyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylate
SMILESCOC(=O)[C@H]1C=C2c3cccc4c3c(cn4S(=O)(=O)c3ccc(C)cc3)C[C@H]2N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C30H28N2O6S2/c1-19-7-11-23(12-8-19)39(34,35)31-17-21-16-28-26(25-5-4-6-27(31)29(21)25)15-22(30(33)38-3)18-32(28)40(36,37)24-13-9-20(2)10-14-24/h4-15,17,22,28H,16,18H2,1-3H3/t22-,28+/m0/s1
InChIKeyICRSDZRCTVTNHO-RBISFHTESA-N
MW576.70 g/mol
LogP4.30
Rot. Bonds5

About methyl (6aR,9S)-4,7-bis-(4-methylphenyl)sulfonyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylate

methyl (6aR,9S)-4,7-bis-(4-methylphenyl)sulfonyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylate (PubChem CID 25146296) has the molecular formula C30H28N2O6S2 and a molecular weight of 576.70 g/mol. Its IUPAC name is methyl (6aR,9S)-4,7-bis-(4-methylphenyl)sulfonyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylate.

Molecular Properties

Compound Namemethyl (6aR,9S)-4,7-bis-(4-methylphenyl)sulfonyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylate
PubChem CID25146296
Molecular FormulaC30H28N2O6S2
Molecular Weight576.70 g/mol
Exact Mass576.14
IUPAC Namemethyl (6aR,9S)-4,7-bis-(4-methylphenyl)sulfonyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylate
SMILESCOC(=O)[C@H]1C=C2c3cccc4c3c(cn4S(=O)(=O)c3ccc(C)cc3)C[C@H]2N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C30H28N2O6S2/c1-19-7-11-23(12-8-19)39(34,35)31-17-21-16-28-26(25-5-4-6-27(31)29(21)25)15-22(30(33)38-3)18-32(28)40(36,37)24-13-9-20(2)10-14-24/h4-15,17,22,28H,16,18H2,1-3H3/t22-,28+/m0/s1
InChIKeyICRSDZRCTVTNHO-RBISFHTESA-N
XLogP4.30
TPSA102.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.70
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(6aR,9R)-7-methyl-4-(4-methylphenyl)sulfonyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylic acid
CID 135055700
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
methyl 2-[1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-5-yl]acetate
CID 15338578
methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 76663943
dimethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,3-dicarboxylate
CID 15525265
methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 102306773
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
methyl (2S)-2-amino-3-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]propanoate
CID 90443816
methyl (E)-3-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate
CID 15508375
methyl (2R)-3-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 90443814
methyl (3S)-5-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxooxolane-3-carboxylate
CID 135028350
methyl 4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate
CID 54857195

Frequently Asked Questions

What is the IUPAC name of methyl (6aR,9S)-4,7-bis-(4-methylphenyl)sulfonyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylate?
The IUPAC name of methyl (6aR,9S)-4,7-bis-(4-methylphenyl)sulfonyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylate (CID 25146296) is methyl (6aR,9S)-4,7-bis-(4-methylphenyl)sulfonyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylate.
What is the SMILES notation for methyl (6aR,9S)-4,7-bis-(4-methylphenyl)sulfonyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylate?
The canonical SMILES for methyl (6aR,9S)-4,7-bis-(4-methylphenyl)sulfonyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylate is COC(=O)[C@H]1C=C2c3cccc4c3c(cn4S(=O)(=O)c3ccc(C)cc3)C[C@H]2N(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of methyl (6aR,9S)-4,7-bis-(4-methylphenyl)sulfonyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylate?
The InChIKey is ICRSDZRCTVTNHO-RBISFHTESA-N. The full InChI is InChI=1S/C30H28N2O6S2/c1-19-7-11-23(12-8-19)39(34,35)31-17-21-16-28-26(25-5-4-6-27(31)29(21)25)15-22(30(33)38-3)18-32(28)40(36,37)24-13-9-20(2)10-14-24/h4-15,17,22,28H,16,18H2,1-3H3/t22-,28+/m0/s1.
What are the key properties of methyl (6aR,9S)-4,7-bis-(4-methylphenyl)sulfonyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylate?
methyl (6aR,9S)-4,7-bis-(4-methylphenyl)sulfonyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylate has a molecular weight of 576.70 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6aR,9S)-4,7-bis-(4-methylphenyl)sulfonyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxylate is sourced from PubChem (CID 25146296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).