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

C21H23N3O6S — CID 71716548

IUPACN-[4-(2-methyl-2,3-dihydroindol-1-yl)-4-oxobutyl]-4-methylsulfonyl-3-nitrobenzamide
SMILESCC1Cc2ccccc2N1C(=O)CCCNC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C21H23N3O6S/c1-14-12-15-6-3-4-7-17(15)23(14)20(25)8-5-11-22-21(26)16-9-10-19(31(2,29)30)18(13-16)24(27)28/h3-4,6-7,9-10,13-14H,5,8,11-12H2,1-2H3,(H,22,26)
InChIKeyAPLQVCRIHFLBPX-UHFFFAOYSA-N
MW445.50 g/mol
LogP2.49
Rot. Bonds7

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

N-[4-(2-methyl-2,3-dihydroindol-1-yl)-4-oxobutyl]-4-methylsulfonyl-3-nitrobenzamide (PubChem CID 71716548) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is N-[4-(2-methyl-2,3-dihydroindol-1-yl)-4-oxobutyl]-4-methylsulfonyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(2-methyl-2,3-dihydroindol-1-yl)-4-oxobutyl]-4-methylsulfonyl-3-nitrobenzamide
PubChem CID71716548
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC NameN-[4-(2-methyl-2,3-dihydroindol-1-yl)-4-oxobutyl]-4-methylsulfonyl-3-nitrobenzamide
SMILESCC1Cc2ccccc2N1C(=O)CCCNC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C21H23N3O6S/c1-14-12-15-6-3-4-7-17(15)23(14)20(25)8-5-11-22-21(26)16-9-10-19(31(2,29)30)18(13-16)24(27)28/h3-4,6-7,9-10,13-14H,5,8,11-12H2,1-2H3,(H,22,26)
InChIKeyAPLQVCRIHFLBPX-UHFFFAOYSA-N
XLogP2.49
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-(2-methyl-2,3-dihydroindol-1-yl)-4-oxobutyl]-4-methylsulfonyl-3-nitrobenzamide?
The IUPAC name of N-[4-(2-methyl-2,3-dihydroindol-1-yl)-4-oxobutyl]-4-methylsulfonyl-3-nitrobenzamide (CID 71716548) is N-[4-(2-methyl-2,3-dihydroindol-1-yl)-4-oxobutyl]-4-methylsulfonyl-3-nitrobenzamide.
What is the SMILES notation for N-[4-(2-methyl-2,3-dihydroindol-1-yl)-4-oxobutyl]-4-methylsulfonyl-3-nitrobenzamide?
The canonical SMILES for N-[4-(2-methyl-2,3-dihydroindol-1-yl)-4-oxobutyl]-4-methylsulfonyl-3-nitrobenzamide is CC1Cc2ccccc2N1C(=O)CCCNC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1.
What is the InChIKey of N-[4-(2-methyl-2,3-dihydroindol-1-yl)-4-oxobutyl]-4-methylsulfonyl-3-nitrobenzamide?
The InChIKey is APLQVCRIHFLBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S/c1-14-12-15-6-3-4-7-17(15)23(14)20(25)8-5-11-22-21(26)16-9-10-19(31(2,29)30)18(13-16)24(27)28/h3-4,6-7,9-10,13-14H,5,8,11-12H2,1-2H3,(H,22,26).
What are the key properties of N-[4-(2-methyl-2,3-dihydroindol-1-yl)-4-oxobutyl]-4-methylsulfonyl-3-nitrobenzamide?
N-[4-(2-methyl-2,3-dihydroindol-1-yl)-4-oxobutyl]-4-methylsulfonyl-3-nitrobenzamide has a molecular weight of 445.50 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methyl-2,3-dihydroindol-1-yl)-4-oxobutyl]-4-methylsulfonyl-3-nitrobenzamide is sourced from PubChem (CID 71716548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).