3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]-N-[1-(3-nitrophenyl)ethyl]benzamide

C24H23N3O5S — CID 112845926

IUPAC3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]-N-[1-(3-nitrophenyl)ethyl]benzamide
SMILESCC(NC(=O)c1cccc(S(=O)(=O)N2c3ccccc3CC2C)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H23N3O5S/c1-16-13-19-7-3-4-12-23(19)26(16)33(31,32)22-11-6-9-20(15-22)24(28)25-17(2)18-8-5-10-21(14-18)27(29)30/h3-12,14-17H,13H2,1-2H3,(H,25,28)
InChIKeyGEJJIQDNYFMVCL-UHFFFAOYSA-N
MW465.53 g/mol
LogP4.23
Rot. Bonds6

About 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]-N-[1-(3-nitrophenyl)ethyl]benzamide

3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]-N-[1-(3-nitrophenyl)ethyl]benzamide (PubChem CID 112845926) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]-N-[1-(3-nitrophenyl)ethyl]benzamide.

Molecular Properties

Compound Name3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]-N-[1-(3-nitrophenyl)ethyl]benzamide
PubChem CID112845926
Molecular FormulaC24H23N3O5S
Molecular Weight465.53 g/mol
Exact Mass465.14
IUPAC Name3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]-N-[1-(3-nitrophenyl)ethyl]benzamide
SMILESCC(NC(=O)c1cccc(S(=O)(=O)N2c3ccccc3CC2C)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H23N3O5S/c1-16-13-19-7-3-4-12-23(19)26(16)33(31,32)22-11-6-9-20(15-22)24(28)25-17(2)18-8-5-10-21(14-18)27(29)30/h3-12,14-17H,13H2,1-2H3,(H,25,28)
InChIKeyGEJJIQDNYFMVCL-UHFFFAOYSA-N
XLogP4.23
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 54.23
H-Bond Donors ≤ 51
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'}

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Related Compounds

3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]benzamide
CID 41074519
3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]-N-(4-nitrophenyl)benzamide
CID 75852609
N-[(1S)-1-(furan-2-yl)ethyl]-3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzamide
CID 41041573
N-(2-methoxy-5-nitrophenyl)-3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzamide
CID 2344804
N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzamide
CID 41071883
N-[(2S)-1-hydroxybutan-2-yl]-3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzamide
CID 6596823
N-(1-hydroxybutan-2-yl)-3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzamide
CID 2997709
(2S)-1-(4-chlorophenyl)sulfonyl-2-methyl-N-[(1S)-1-phenylethyl]-2,3-dihydroindole-5-carboxamide
CID 92670717
(2S)-1-(4-fluorophenyl)sulfonyl-2-methyl-N-[(1S)-1-phenylethyl]-2,3-dihydroindole-5-carboxamide
CID 92671117
3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]-N-[(1-methylimidazol-2-yl)-phenylmethyl]benzamide
CID 46512935
3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]-N-propylbenzamide
CID 109062095
N-[4-(furan-2-yl)butan-2-yl]-3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzamide
CID 55363980

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]-N-[1-(3-nitrophenyl)ethyl]benzamide?
The IUPAC name of 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]-N-[1-(3-nitrophenyl)ethyl]benzamide (CID 112845926) is 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]-N-[1-(3-nitrophenyl)ethyl]benzamide.
What is the SMILES notation for 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]-N-[1-(3-nitrophenyl)ethyl]benzamide?
The canonical SMILES for 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]-N-[1-(3-nitrophenyl)ethyl]benzamide is CC(NC(=O)c1cccc(S(=O)(=O)N2c3ccccc3CC2C)c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]-N-[1-(3-nitrophenyl)ethyl]benzamide?
The InChIKey is GEJJIQDNYFMVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5S/c1-16-13-19-7-3-4-12-23(19)26(16)33(31,32)22-11-6-9-20(15-22)24(28)25-17(2)18-8-5-10-21(14-18)27(29)30/h3-12,14-17H,13H2,1-2H3,(H,25,28).
What are the key properties of 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]-N-[1-(3-nitrophenyl)ethyl]benzamide?
3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]-N-[1-(3-nitrophenyl)ethyl]benzamide has a molecular weight of 465.53 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]-N-[1-(3-nitrophenyl)ethyl]benzamide is sourced from PubChem (CID 112845926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).