1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3-methyl-2,3-dihydroindole

C17H18N2O4S — CID 60534645

IUPAC1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3-methyl-2,3-dihydroindole
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CC(C)c3ccccc32)c1C
InChIInChI=1S/C17H18N2O4S/c1-11-8-14(19(20)21)9-17(13(11)3)24(22,23)18-10-12(2)15-6-4-5-7-16(15)18/h4-9,12H,10H2,1-3H3
InChIKeyPGMJOEAVDPAVOW-UHFFFAOYSA-N
MW346.41 g/mol
LogP3.52
Rot. Bonds3

About 1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3-methyl-2,3-dihydroindole

1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3-methyl-2,3-dihydroindole (PubChem CID 60534645) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is 1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3-methyl-2,3-dihydroindole.

Molecular Properties

Compound Name1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3-methyl-2,3-dihydroindole
PubChem CID60534645
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3-methyl-2,3-dihydroindole
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CC(C)c3ccccc32)c1C
InChIInChI=1S/C17H18N2O4S/c1-11-8-14(19(20)21)9-17(13(11)3)24(22,23)18-10-12(2)15-6-4-5-7-16(15)18/h4-9,12H,10H2,1-3H3
InChIKeyPGMJOEAVDPAVOW-UHFFFAOYSA-N
XLogP3.52
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-(2-methyl-3-nitrophenyl)sulfonyl-2,3-dihydroindole
CID 60534822
3-methyl-1-(2-methylsulfonylphenyl)sulfonyl-2,3-dihydroindole
CID 87026996
1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3,5-dimethylpiperazine;hydrochloride
CID 119980585
1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-4-methylpyrrolidin-3-amine
CID 103576311
(3R)-1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3-methylpiperazine
CID 104975169
4-methyl-1-(3-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinoline
CID 23120230
3-methyl-8-[(3-methyl-2,3-dihydroindol-1-yl)sulfonyl]quinoline
CID 60534583
3-methyl-1-[4-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindole
CID 60534914
4-[[(3S)-3-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoic acid
CID 95578840
1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122083255
1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 119970134
methyl 4-[(3-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 60534669

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3-methyl-2,3-dihydroindole?
The IUPAC name of 1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3-methyl-2,3-dihydroindole (CID 60534645) is 1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3-methyl-2,3-dihydroindole.
What is the SMILES notation for 1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3-methyl-2,3-dihydroindole?
The canonical SMILES for 1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3-methyl-2,3-dihydroindole is Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CC(C)c3ccccc32)c1C.
What is the InChIKey of 1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3-methyl-2,3-dihydroindole?
The InChIKey is PGMJOEAVDPAVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-11-8-14(19(20)21)9-17(13(11)3)24(22,23)18-10-12(2)15-6-4-5-7-16(15)18/h4-9,12H,10H2,1-3H3.
What are the key properties of 1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3-methyl-2,3-dihydroindole?
1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3-methyl-2,3-dihydroindole has a molecular weight of 346.41 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3-methyl-2,3-dihydroindole is sourced from PubChem (CID 60534645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).