1-methyl-N-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindol-6-amine

C16H17N3O4S — CID 133435611

IUPAC1-methyl-N-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindol-6-amine
SMILESCN1CCc2ccc(Nc3cccc(S(C)(=O)=O)c3[N+](=O)[O-])cc21
InChIInChI=1S/C16H17N3O4S/c1-18-9-8-11-6-7-12(10-14(11)18)17-13-4-3-5-15(24(2,22)23)16(13)19(20)21/h3-7,10,17H,8-9H2,1-2H3
InChIKeyZJCQJPGHHSATDB-UHFFFAOYSA-N
MW347.40 g/mol
LogP2.73
Rot. Bonds4

About 1-methyl-N-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindol-6-amine

1-methyl-N-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindol-6-amine (PubChem CID 133435611) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is 1-methyl-N-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindol-6-amine.

Molecular Properties

Compound Name1-methyl-N-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindol-6-amine
PubChem CID133435611
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name1-methyl-N-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindol-6-amine
SMILESCN1CCc2ccc(Nc3cccc(S(C)(=O)=O)c3[N+](=O)[O-])cc21
InChIInChI=1S/C16H17N3O4S/c1-18-9-8-11-6-7-12(10-14(11)18)17-13-4-3-5-15(24(2,22)23)16(13)19(20)21/h3-7,10,17H,8-9H2,1-2H3
InChIKeyZJCQJPGHHSATDB-UHFFFAOYSA-N
XLogP2.73
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[4-(3-methylsulfonyl-2-nitroanilino)phenyl]cyclopropanecarboxamide
CID 133393290
N-(4-ethoxy-3-fluorophenyl)-3-methylsulfonyl-2-nitroaniline
CID 133393633
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
N-[4-(2-methylmorpholin-4-yl)phenyl]-3-methylsulfonyl-2-nitroaniline
CID 133414078
N-(3-methylsulfonyl-2-nitrophenyl)piperidin-1-amine
CID 82878658
methyl 5-[(1-methyl-2,3-dihydroindol-6-yl)amino]-2-nitrobenzoate
CID 133435607
N-(2,2-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
CID 103462398
N'-(3-methylsulfonyl-2-nitrophenyl)-N-(4-nitrophenyl)ethane-1,2-diamine
CID 133393185
2-[4-[(3-methylsulfonyl-2-nitroanilino)methyl]piperidin-1-yl]ethanol
CID 133413844
3-methylsulfonyl-2-nitro-N-[3-(pyridin-2-ylmethoxy)phenyl]aniline
CID 133393426
N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133393791
2-[4-(3-methylsulfonyl-2-nitroanilino)piperidin-1-yl]cyclohexan-1-ol
CID 133414492

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindol-6-amine?
The IUPAC name of 1-methyl-N-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindol-6-amine (CID 133435611) is 1-methyl-N-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindol-6-amine.
What is the SMILES notation for 1-methyl-N-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindol-6-amine?
The canonical SMILES for 1-methyl-N-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindol-6-amine is CN1CCc2ccc(Nc3cccc(S(C)(=O)=O)c3[N+](=O)[O-])cc21.
What is the InChIKey of 1-methyl-N-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindol-6-amine?
The InChIKey is ZJCQJPGHHSATDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-18-9-8-11-6-7-12(10-14(11)18)17-13-4-3-5-15(24(2,22)23)16(13)19(20)21/h3-7,10,17H,8-9H2,1-2H3.
What are the key properties of 1-methyl-N-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindol-6-amine?
1-methyl-N-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindol-6-amine has a molecular weight of 347.40 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindol-6-amine is sourced from PubChem (CID 133435611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).