3-(benzenesulfonyl)-1-carbamoyl-5-nitro-2,3-dihydroindole-2-carboxylic acid

C16H13N3O7S — CID 174371567

IUPAC3-(benzenesulfonyl)-1-carbamoyl-5-nitro-2,3-dihydroindole-2-carboxylic acid
SMILESNC(=O)N1c2ccc([N+](=O)[O-])cc2C(S(=O)(=O)c2ccccc2)C1C(=O)O
InChIInChI=1S/C16H13N3O7S/c17-16(22)18-12-7-6-9(19(23)24)8-11(12)14(13(18)15(20)21)27(25,26)10-4-2-1-3-5-10/h1-8,13-14H,(H2,17,22)(H,20,21)
InChIKeyAOCZXTTVFYJEDN-UHFFFAOYSA-N
MW391.36 g/mol
LogP1.46
Rot. Bonds4

About 3-(benzenesulfonyl)-1-carbamoyl-5-nitro-2,3-dihydroindole-2-carboxylic acid

3-(benzenesulfonyl)-1-carbamoyl-5-nitro-2,3-dihydroindole-2-carboxylic acid (PubChem CID 174371567) has the molecular formula C16H13N3O7S and a molecular weight of 391.36 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-carbamoyl-5-nitro-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-carbamoyl-5-nitro-2,3-dihydroindole-2-carboxylic acid
PubChem CID174371567
Molecular FormulaC16H13N3O7S
Molecular Weight391.36 g/mol
Exact Mass391.05
IUPAC Name3-(benzenesulfonyl)-1-carbamoyl-5-nitro-2,3-dihydroindole-2-carboxylic acid
SMILESNC(=O)N1c2ccc([N+](=O)[O-])cc2C(S(=O)(=O)c2ccccc2)C1C(=O)O
InChIInChI=1S/C16H13N3O7S/c17-16(22)18-12-7-6-9(19(23)24)8-11(12)14(13(18)15(20)21)27(25,26)10-4-2-1-3-5-10/h1-8,13-14H,(H2,17,22)(H,20,21)
InChIKeyAOCZXTTVFYJEDN-UHFFFAOYSA-N
XLogP1.46
TPSA160.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.36
LogP ≤ 51.46
H-Bond Donors ≤ 52
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 3-(benzenesulfonyl)-1-carbamoyl-5-nitro-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of 3-(benzenesulfonyl)-1-carbamoyl-5-nitro-2,3-dihydroindole-2-carboxylic acid (CID 174371567) is 3-(benzenesulfonyl)-1-carbamoyl-5-nitro-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 3-(benzenesulfonyl)-1-carbamoyl-5-nitro-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for 3-(benzenesulfonyl)-1-carbamoyl-5-nitro-2,3-dihydroindole-2-carboxylic acid is NC(=O)N1c2ccc([N+](=O)[O-])cc2C(S(=O)(=O)c2ccccc2)C1C(=O)O.
What is the InChIKey of 3-(benzenesulfonyl)-1-carbamoyl-5-nitro-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is AOCZXTTVFYJEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O7S/c17-16(22)18-12-7-6-9(19(23)24)8-11(12)14(13(18)15(20)21)27(25,26)10-4-2-1-3-5-10/h1-8,13-14H,(H2,17,22)(H,20,21).
What are the key properties of 3-(benzenesulfonyl)-1-carbamoyl-5-nitro-2,3-dihydroindole-2-carboxylic acid?
3-(benzenesulfonyl)-1-carbamoyl-5-nitro-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 391.36 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-carbamoyl-5-nitro-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 174371567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).