N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-methylsulfonyl-2-nitroaniline

C18H21N3O4S — CID 133393791

IUPACN-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-methylsulfonyl-2-nitroaniline
SMILESCC1Cc2ccccc2N1CCNc1cccc(S(C)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O4S/c1-13-12-14-6-3-4-8-16(14)20(13)11-10-19-15-7-5-9-17(26(2,24)25)18(15)21(22)23/h3-9,13,19H,10-12H2,1-2H3
InChIKeyJOIWSLVLKVBFLP-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.86
Rot. Bonds6

About N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-methylsulfonyl-2-nitroaniline

N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-methylsulfonyl-2-nitroaniline (PubChem CID 133393791) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-methylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-methylsulfonyl-2-nitroaniline
PubChem CID133393791
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC NameN-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-methylsulfonyl-2-nitroaniline
SMILESCC1Cc2ccccc2N1CCNc1cccc(S(C)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O4S/c1-13-12-14-6-3-4-8-16(14)20(13)11-10-19-15-7-5-9-17(26(2,24)25)18(15)21(22)23/h3-9,13,19H,10-12H2,1-2H3
InChIKeyJOIWSLVLKVBFLP-UHFFFAOYSA-N
XLogP2.86
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.86
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'}

Analyze N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-methylsulfonyl-2-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 133277207
N-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propyl]methanesulfonamide
CID 94200081
N-(3-cyclopentylpropyl)-3-methylsulfonyl-2-nitroaniline
CID 133393340
N-(2,2-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
CID 103462398
N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3,5-dinitrobenzamide
CID 60599573
N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-3-methylsulfonyl-2-nitroaniline
CID 133414488
N'-(3-methylsulfonyl-2-nitrophenyl)-N-(4-nitrophenyl)ethane-1,2-diamine
CID 133393185
N-[2-(2-chlorophenyl)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133393771
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
1-(3-methylsulfonyl-2-nitroanilino)-2-phenylpropan-2-ol
CID 133414004
N-[(2-methylcyclopentyl)methyl]-3-methylsulfonyl-2-nitroaniline
CID 107419341
N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline
CID 133393497

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-methylsulfonyl-2-nitroaniline?
The IUPAC name of N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-methylsulfonyl-2-nitroaniline (CID 133393791) is N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-methylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-methylsulfonyl-2-nitroaniline?
The canonical SMILES for N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-methylsulfonyl-2-nitroaniline is CC1Cc2ccccc2N1CCNc1cccc(S(C)(=O)=O)c1[N+](=O)[O-].
What is the InChIKey of N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-methylsulfonyl-2-nitroaniline?
The InChIKey is JOIWSLVLKVBFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-13-12-14-6-3-4-8-16(14)20(13)11-10-19-15-7-5-9-17(26(2,24)25)18(15)21(22)23/h3-9,13,19H,10-12H2,1-2H3.
What are the key properties of N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-methylsulfonyl-2-nitroaniline?
N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-methylsulfonyl-2-nitroaniline has a molecular weight of 375.45 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 133393791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).