(1S,2R,3R,4R)-4-acetyl-1-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-nitrocyclohexane-1-carbaldehyde

C25H26N2O6S — CID 11294623

IUPAC(1S,2R,3R,4R)-4-acetyl-1-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-nitrocyclohexane-1-carbaldehyde
SMILESCC(=O)[C@@H]1CC[C@](C)(C=O)[C@H]([N+](=O)[O-])[C@H]1c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12
InChIInChI=1S/C25H26N2O6S/c1-16-8-10-18(11-9-16)34(32,33)26-14-21(20-6-4-5-7-22(20)26)23-19(17(2)29)12-13-25(3,15-28)24(23)27(30)31/h4-11,14-15,19,23-24H,12-13H2,1-3H3/t19-,23+,24+,25+/m0/s1
InChIKeyVZKLTXZCJYGRLZ-ZPOKTZCFSA-N
MW482.56 g/mol
LogP4.12
Rot. Bonds6

About (1S,2R,3R,4R)-4-acetyl-1-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-nitrocyclohexane-1-carbaldehyde

(1S,2R,3R,4R)-4-acetyl-1-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-nitrocyclohexane-1-carbaldehyde (PubChem CID 11294623) has the molecular formula C25H26N2O6S and a molecular weight of 482.56 g/mol. Its IUPAC name is (1S,2R,3R,4R)-4-acetyl-1-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-nitrocyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name(1S,2R,3R,4R)-4-acetyl-1-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-nitrocyclohexane-1-carbaldehyde
PubChem CID11294623
Molecular FormulaC25H26N2O6S
Molecular Weight482.56 g/mol
Exact Mass482.15
IUPAC Name(1S,2R,3R,4R)-4-acetyl-1-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-nitrocyclohexane-1-carbaldehyde
SMILESCC(=O)[C@@H]1CC[C@](C)(C=O)[C@H]([N+](=O)[O-])[C@H]1c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12
InChIInChI=1S/C25H26N2O6S/c1-16-8-10-18(11-9-16)34(32,33)26-14-21(20-6-4-5-7-22(20)26)23-19(17(2)29)12-13-25(3,15-28)24(23)27(30)31/h4-11,14-15,19,23-24H,12-13H2,1-3H3/t19-,23+,24+,25+/m0/s1
InChIKeyVZKLTXZCJYGRLZ-ZPOKTZCFSA-N
XLogP4.12
TPSA116.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenyl)sulfonyl-3-piperidin-4-ylindole
CID 58017354
1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)indole
CID 101221610
ethyl (2S,3S,4R)-3-ethyl-2-[1-(4-methylphenyl)sulfonylindol-3-yl]piperidine-4-carboxylate
CID 50916027
(1R,3R)-N-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2,3-dihydro-1H-inden-1-amine
CID 68910845
methyl (3S)-5-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxooxolane-3-carboxylate
CID 135028350
3-[(1E,3E)-3-methylpenta-1,3-dienyl]-1-(4-methylphenyl)sulfonylindole
CID 102180391
5-[1-(benzenesulfonyl)indol-3-yl]-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine
CID 50916769
2-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoic acid
CID 57310386
cis-(2R,4S)-4-ethenyl-2-[1-(4-methylphenyl)sulfonylindol-3-yl]cyclopentane-1,1,3,3-tetracarbonitrile
CID 135062781
methyl 2-amino-2-[1-(4-methylphenyl)sulfonylindol-3-yl]acetate
CID 134818170
1-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]pyrrolidin-3-ol
CID 22091407
2-cyano-3-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enamide
CID 4249308

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R)-4-acetyl-1-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-nitrocyclohexane-1-carbaldehyde?
The IUPAC name of (1S,2R,3R,4R)-4-acetyl-1-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-nitrocyclohexane-1-carbaldehyde (CID 11294623) is (1S,2R,3R,4R)-4-acetyl-1-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-nitrocyclohexane-1-carbaldehyde.
What is the SMILES notation for (1S,2R,3R,4R)-4-acetyl-1-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-nitrocyclohexane-1-carbaldehyde?
The canonical SMILES for (1S,2R,3R,4R)-4-acetyl-1-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-nitrocyclohexane-1-carbaldehyde is CC(=O)[C@@H]1CC[C@](C)(C=O)[C@H]([N+](=O)[O-])[C@H]1c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12.
What is the InChIKey of (1S,2R,3R,4R)-4-acetyl-1-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-nitrocyclohexane-1-carbaldehyde?
The InChIKey is VZKLTXZCJYGRLZ-ZPOKTZCFSA-N. The full InChI is InChI=1S/C25H26N2O6S/c1-16-8-10-18(11-9-16)34(32,33)26-14-21(20-6-4-5-7-22(20)26)23-19(17(2)29)12-13-25(3,15-28)24(23)27(30)31/h4-11,14-15,19,23-24H,12-13H2,1-3H3/t19-,23+,24+,25+/m0/s1.
What are the key properties of (1S,2R,3R,4R)-4-acetyl-1-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-nitrocyclohexane-1-carbaldehyde?
(1S,2R,3R,4R)-4-acetyl-1-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-nitrocyclohexane-1-carbaldehyde has a molecular weight of 482.56 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-4-acetyl-1-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-nitrocyclohexane-1-carbaldehyde is sourced from PubChem (CID 11294623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).