1-[(2-fluoro-5-nitrophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfonylindole-2-carboxamide

C25H23FN4O6S — CID 25226548

IUPAC1-[(2-fluoro-5-nitrophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfonylindole-2-carboxamide
SMILESCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)NS(=O)(=O)C(C)C)n2Cc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C25H23FN4O6S/c1-14(2)37(35,36)28-25(32)23-22(18-5-4-10-27-24(18)31)19-11-15(3)6-9-21(19)29(23)13-16-12-17(30(33)34)7-8-20(16)26/h4-12,14H,13H2,1-3H3,(H,27,31)(H,28,32)
InChIKeyZAJABMFTBPTSMC-UHFFFAOYSA-N
MW526.55 g/mol
LogP3.87
Rot. Bonds7

About 1-[(2-fluoro-5-nitrophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfonylindole-2-carboxamide

1-[(2-fluoro-5-nitrophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfonylindole-2-carboxamide (PubChem CID 25226548) has the molecular formula C25H23FN4O6S and a molecular weight of 526.55 g/mol. Its IUPAC name is 1-[(2-fluoro-5-nitrophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfonylindole-2-carboxamide.

Molecular Properties

Compound Name1-[(2-fluoro-5-nitrophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfonylindole-2-carboxamide
PubChem CID25226548
Molecular FormulaC25H23FN4O6S
Molecular Weight526.55 g/mol
Exact Mass526.13
IUPAC Name1-[(2-fluoro-5-nitrophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfonylindole-2-carboxamide
SMILESCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)NS(=O)(=O)C(C)C)n2Cc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C25H23FN4O6S/c1-14(2)37(35,36)28-25(32)23-22(18-5-4-10-27-24(18)31)19-11-15(3)6-9-21(19)29(23)13-16-12-17(30(33)34)7-8-20(16)26/h4-12,14H,13H2,1-3H3,(H,27,31)(H,28,32)
InChIKeyZAJABMFTBPTSMC-UHFFFAOYSA-N
XLogP3.87
TPSA144.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.55
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(2-fluoro-5-nitrophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfonylindole-2-carboxamide?
The IUPAC name of 1-[(2-fluoro-5-nitrophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfonylindole-2-carboxamide (CID 25226548) is 1-[(2-fluoro-5-nitrophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfonylindole-2-carboxamide.
What is the SMILES notation for 1-[(2-fluoro-5-nitrophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfonylindole-2-carboxamide?
The canonical SMILES for 1-[(2-fluoro-5-nitrophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfonylindole-2-carboxamide is Cc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)NS(=O)(=O)C(C)C)n2Cc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 1-[(2-fluoro-5-nitrophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfonylindole-2-carboxamide?
The InChIKey is ZAJABMFTBPTSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O6S/c1-14(2)37(35,36)28-25(32)23-22(18-5-4-10-27-24(18)31)19-11-15(3)6-9-21(19)29(23)13-16-12-17(30(33)34)7-8-20(16)26/h4-12,14H,13H2,1-3H3,(H,27,31)(H,28,32).
What are the key properties of 1-[(2-fluoro-5-nitrophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfonylindole-2-carboxamide?
1-[(2-fluoro-5-nitrophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfonylindole-2-carboxamide has a molecular weight of 526.55 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-5-nitrophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfonylindole-2-carboxamide is sourced from PubChem (CID 25226548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).