N-[2-(1H-indol-3-yl)ethyl]-3-methylsulfonyl-2-nitroaniline

C17H17N3O4S — CID 133392995

IUPACN-[2-(1H-indol-3-yl)ethyl]-3-methylsulfonyl-2-nitroaniline
SMILESCS(=O)(=O)c1cccc(NCCc2c[nH]c3ccccc23)c1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O4S/c1-25(23,24)16-8-4-7-15(17(16)20(21)22)18-10-9-12-11-19-14-6-3-2-5-13(12)14/h2-8,11,18-19H,9-10H2,1H3
InChIKeyRISHXZBQKBUQIH-UHFFFAOYSA-N
MW359.41 g/mol
LogP3.13
Rot. Bonds6

About N-[2-(1H-indol-3-yl)ethyl]-3-methylsulfonyl-2-nitroaniline

N-[2-(1H-indol-3-yl)ethyl]-3-methylsulfonyl-2-nitroaniline (PubChem CID 133392995) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)ethyl]-3-methylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)ethyl]-3-methylsulfonyl-2-nitroaniline
PubChem CID133392995
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC NameN-[2-(1H-indol-3-yl)ethyl]-3-methylsulfonyl-2-nitroaniline
SMILESCS(=O)(=O)c1cccc(NCCc2c[nH]c3ccccc23)c1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O4S/c1-25(23,24)16-8-4-7-15(17(16)20(21)22)18-10-9-12-11-19-14-6-3-2-5-13(12)14/h2-8,11,18-19H,9-10H2,1H3
InChIKeyRISHXZBQKBUQIH-UHFFFAOYSA-N
XLogP3.13
TPSA105.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-(1H-indol-3-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-chlorophenyl)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133393771
4-[(3-methylsulfonyl-2-nitroanilino)methyl]-1H-quinolin-2-one
CID 133414163
N-[2-(2,4-dimethylphenyl)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133393743
N-[2-(1H-indol-3-yl)ethyl]-1H-indol-3-amine
CID 91539379
2-(1H-indol-3-yl)-1-[4-(3-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone
CID 133393594
N'-(3-methylsulfonyl-2-nitrophenyl)-N-(4-nitrophenyl)ethane-1,2-diamine
CID 133393185
2-chloro-N-[2-(1H-indol-3-yl)ethyl]aniline
CID 171397349
N-[2-(1H-indol-3-yl)ethyl]-3-nitrobenzenesulfonamide
CID 19590106
N-(2,2-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
CID 103462398
4-amino-2-[2-(1H-indol-3-yl)ethylamino]-5-nitrobenzoic acid
CID 170655504
N-(3-cyclopentylpropyl)-3-methylsulfonyl-2-nitroaniline
CID 133393340
N-[2-(4-methylphenoxy)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133393045

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-3-methylsulfonyl-2-nitroaniline?
The IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-3-methylsulfonyl-2-nitroaniline (CID 133392995) is N-[2-(1H-indol-3-yl)ethyl]-3-methylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-[2-(1H-indol-3-yl)ethyl]-3-methylsulfonyl-2-nitroaniline?
The canonical SMILES for N-[2-(1H-indol-3-yl)ethyl]-3-methylsulfonyl-2-nitroaniline is CS(=O)(=O)c1cccc(NCCc2c[nH]c3ccccc23)c1[N+](=O)[O-].
What is the InChIKey of N-[2-(1H-indol-3-yl)ethyl]-3-methylsulfonyl-2-nitroaniline?
The InChIKey is RISHXZBQKBUQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-25(23,24)16-8-4-7-15(17(16)20(21)22)18-10-9-12-11-19-14-6-3-2-5-13(12)14/h2-8,11,18-19H,9-10H2,1H3.
What are the key properties of N-[2-(1H-indol-3-yl)ethyl]-3-methylsulfonyl-2-nitroaniline?
N-[2-(1H-indol-3-yl)ethyl]-3-methylsulfonyl-2-nitroaniline has a molecular weight of 359.41 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)ethyl]-3-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 133392995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).