N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-4-methylsulfonyl-2-nitroaniline

C18H21N3O4S — CID 133277207

IUPACN-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-4-methylsulfonyl-2-nitroaniline
SMILESCC1Cc2ccccc2N1CCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O4S/c1-13-11-14-5-3-4-6-17(14)20(13)10-9-19-16-8-7-15(26(2,24)25)12-18(16)21(22)23/h3-8,12-13,19H,9-11H2,1-2H3
InChIKeyURTKDNUZAQFKFB-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.86
Rot. Bonds6

About N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-4-methylsulfonyl-2-nitroaniline

N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-4-methylsulfonyl-2-nitroaniline (PubChem CID 133277207) 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]-4-methylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-4-methylsulfonyl-2-nitroaniline
PubChem CID133277207
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC NameN-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-4-methylsulfonyl-2-nitroaniline
SMILESCC1Cc2ccccc2N1CCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O4S/c1-13-11-14-5-3-4-6-17(14)20(13)10-9-19-16-8-7-15(26(2,24)25)12-18(16)21(22)23/h3-8,12-13,19H,9-11H2,1-2H3
InChIKeyURTKDNUZAQFKFB-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'}

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Related Compounds

N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133393791
N-(4-methylsulfonyl-2-nitrophenyl)-N'-naphthalen-1-ylethane-1,2-diamine
CID 7569692
N'-(4-methylsulfonyl-2-nitrophenyl)butane-1,4-diamine
CID 60894165
2-(4-methylsulfonyl-2-nitroanilino)ethanesulfonamide
CID 43552379
N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3,5-dinitrobenzamide
CID 60599573
N-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propyl]methanesulfonamide
CID 94200081
N-methyl-6-[2-(2-methyl-2,3-dihydroindol-1-yl)ethylamino]pyridine-3-sulfonamide
CID 133304084
N-(3-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline
CID 63965253
N-ethyl-N'-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947102
N-(2-ethylsulfinylethyl)-4-methylsulfonyl-2-nitroaniline
CID 115626931
4-methylsulfonyl-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62351026
sodium 4-(4-methylsulfonyl-2-nitroanilino)butanoate
CID 50912797

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-4-methylsulfonyl-2-nitroaniline?
The IUPAC name of N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-4-methylsulfonyl-2-nitroaniline (CID 133277207) is N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-4-methylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-4-methylsulfonyl-2-nitroaniline?
The canonical SMILES for N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-4-methylsulfonyl-2-nitroaniline is CC1Cc2ccccc2N1CCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-4-methylsulfonyl-2-nitroaniline?
The InChIKey is URTKDNUZAQFKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-13-11-14-5-3-4-6-17(14)20(13)10-9-19-16-8-7-15(26(2,24)25)12-18(16)21(22)23/h3-8,12-13,19H,9-11H2,1-2H3.
What are the key properties of N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-4-methylsulfonyl-2-nitroaniline?
N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-4-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]-4-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 133277207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).