1-methylsulfonyl-N-(3-nitrophenyl)-2,3-dihydroindole-5-carboxamide

C16H15N3O5S — CID 1304447

IUPAC1-methylsulfonyl-N-(3-nitrophenyl)-2,3-dihydroindole-5-carboxamide
SMILESCS(=O)(=O)N1CCc2cc(C(=O)Nc3cccc([N+](=O)[O-])c3)ccc21
InChIInChI=1S/C16H15N3O5S/c1-25(23,24)18-8-7-11-9-12(5-6-15(11)18)16(20)17-13-3-2-4-14(10-13)19(21)22/h2-6,9-10H,7-8H2,1H3,(H,17,20)
InChIKeyWMDKOQMETRHJRO-UHFFFAOYSA-N
MW361.38 g/mol
LogP2.17
Rot. Bonds4

About 1-methylsulfonyl-N-(3-nitrophenyl)-2,3-dihydroindole-5-carboxamide

1-methylsulfonyl-N-(3-nitrophenyl)-2,3-dihydroindole-5-carboxamide (PubChem CID 1304447) has the molecular formula C16H15N3O5S and a molecular weight of 361.38 g/mol. Its IUPAC name is 1-methylsulfonyl-N-(3-nitrophenyl)-2,3-dihydroindole-5-carboxamide.

Molecular Properties

Compound Name1-methylsulfonyl-N-(3-nitrophenyl)-2,3-dihydroindole-5-carboxamide
PubChem CID1304447
Molecular FormulaC16H15N3O5S
Molecular Weight361.38 g/mol
Exact Mass361.07
IUPAC Name1-methylsulfonyl-N-(3-nitrophenyl)-2,3-dihydroindole-5-carboxamide
SMILESCS(=O)(=O)N1CCc2cc(C(=O)Nc3cccc([N+](=O)[O-])c3)ccc21
InChIInChI=1S/C16H15N3O5S/c1-25(23,24)18-8-7-11-9-12(5-6-15(11)18)16(20)17-13-3-2-4-14(10-13)19(21)22/h2-6,9-10H,7-8H2,1H3,(H,17,20)
InChIKeyWMDKOQMETRHJRO-UHFFFAOYSA-N
XLogP2.17
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 52.17
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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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-(3-nitrophenyl)-2,3-dihydroindole-5-carboxamide?
The IUPAC name of 1-methylsulfonyl-N-(3-nitrophenyl)-2,3-dihydroindole-5-carboxamide (CID 1304447) is 1-methylsulfonyl-N-(3-nitrophenyl)-2,3-dihydroindole-5-carboxamide.
What is the SMILES notation for 1-methylsulfonyl-N-(3-nitrophenyl)-2,3-dihydroindole-5-carboxamide?
The canonical SMILES for 1-methylsulfonyl-N-(3-nitrophenyl)-2,3-dihydroindole-5-carboxamide is CS(=O)(=O)N1CCc2cc(C(=O)Nc3cccc([N+](=O)[O-])c3)ccc21.
What is the InChIKey of 1-methylsulfonyl-N-(3-nitrophenyl)-2,3-dihydroindole-5-carboxamide?
The InChIKey is WMDKOQMETRHJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5S/c1-25(23,24)18-8-7-11-9-12(5-6-15(11)18)16(20)17-13-3-2-4-14(10-13)19(21)22/h2-6,9-10H,7-8H2,1H3,(H,17,20).
What are the key properties of 1-methylsulfonyl-N-(3-nitrophenyl)-2,3-dihydroindole-5-carboxamide?
1-methylsulfonyl-N-(3-nitrophenyl)-2,3-dihydroindole-5-carboxamide has a molecular weight of 361.38 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-(3-nitrophenyl)-2,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 1304447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).