N-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-methylsulfonyl-3-nitrobenzamide

C20H21N3O6S — CID 71720830

IUPACN-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-methylsulfonyl-3-nitrobenzamide
SMILESCC1Cc2ccccc2N1C(=O)CN(C)C(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O6S/c1-13-10-14-6-4-5-7-16(14)22(13)19(24)12-21(2)20(25)15-8-9-18(30(3,28)29)17(11-15)23(26)27/h4-9,11,13H,10,12H2,1-3H3
InChIKeyVTKXKEJTLSWXOV-UHFFFAOYSA-N
MW431.47 g/mol
LogP2.05
Rot. Bonds5

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

N-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-methylsulfonyl-3-nitrobenzamide (PubChem CID 71720830) has the molecular formula C20H21N3O6S and a molecular weight of 431.47 g/mol. Its IUPAC name is N-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-methylsulfonyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-methylsulfonyl-3-nitrobenzamide
PubChem CID71720830
Molecular FormulaC20H21N3O6S
Molecular Weight431.47 g/mol
Exact Mass431.12
IUPAC NameN-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-methylsulfonyl-3-nitrobenzamide
SMILESCC1Cc2ccccc2N1C(=O)CN(C)C(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O6S/c1-13-10-14-6-4-5-7-16(14)22(13)19(24)12-21(2)20(25)15-8-9-18(30(3,28)29)17(11-15)23(26)27/h4-9,11,13H,10,12H2,1-3H3
InChIKeyVTKXKEJTLSWXOV-UHFFFAOYSA-N
XLogP2.05
TPSA117.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 52.05
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-methylsulfonyl-3-nitrobenzamide?
The IUPAC name of N-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-methylsulfonyl-3-nitrobenzamide (CID 71720830) is N-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-methylsulfonyl-3-nitrobenzamide.
What is the SMILES notation for N-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-methylsulfonyl-3-nitrobenzamide?
The canonical SMILES for N-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-methylsulfonyl-3-nitrobenzamide is CC1Cc2ccccc2N1C(=O)CN(C)C(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-methylsulfonyl-3-nitrobenzamide?
The InChIKey is VTKXKEJTLSWXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6S/c1-13-10-14-6-4-5-7-16(14)22(13)19(24)12-21(2)20(25)15-8-9-18(30(3,28)29)17(11-15)23(26)27/h4-9,11,13H,10,12H2,1-3H3.
What are the key properties of N-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-methylsulfonyl-3-nitrobenzamide?
N-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-methylsulfonyl-3-nitrobenzamide has a molecular weight of 431.47 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-methylsulfonyl-3-nitrobenzamide is sourced from PubChem (CID 71720830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).