3-[5-tert-butyl-2-(2-cyclopropylsulfonylacetyl)-1-[(2-fluoro-5-nitrophenyl)methyl]indol-3-yl]-1H-pyridin-2-one

C29H28FN3O6S — CID 58132435

IUPAC3-[5-tert-butyl-2-(2-cyclopropylsulfonylacetyl)-1-[(2-fluoro-5-nitrophenyl)methyl]indol-3-yl]-1H-pyridin-2-one
SMILESCC(C)(C)c1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)CS(=O)(=O)C1CC1)n2Cc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C29H28FN3O6S/c1-29(2,3)18-6-11-24-22(14-18)26(21-5-4-12-31-28(21)35)27(25(34)16-40(38,39)20-8-9-20)32(24)15-17-13-19(33(36)37)7-10-23(17)30/h4-7,10-14,20H,8-9,15-16H2,1-3H3,(H,31,35)
InChIKeyJSKAFWFMLGHCQT-UHFFFAOYSA-N
MW565.62 g/mol
LogP5.15
Rot. Bonds8

About 3-[5-tert-butyl-2-(2-cyclopropylsulfonylacetyl)-1-[(2-fluoro-5-nitrophenyl)methyl]indol-3-yl]-1H-pyridin-2-one

3-[5-tert-butyl-2-(2-cyclopropylsulfonylacetyl)-1-[(2-fluoro-5-nitrophenyl)methyl]indol-3-yl]-1H-pyridin-2-one (PubChem CID 58132435) has the molecular formula C29H28FN3O6S and a molecular weight of 565.62 g/mol. Its IUPAC name is 3-[5-tert-butyl-2-(2-cyclopropylsulfonylacetyl)-1-[(2-fluoro-5-nitrophenyl)methyl]indol-3-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[5-tert-butyl-2-(2-cyclopropylsulfonylacetyl)-1-[(2-fluoro-5-nitrophenyl)methyl]indol-3-yl]-1H-pyridin-2-one
PubChem CID58132435
Molecular FormulaC29H28FN3O6S
Molecular Weight565.62 g/mol
Exact Mass565.17
IUPAC Name3-[5-tert-butyl-2-(2-cyclopropylsulfonylacetyl)-1-[(2-fluoro-5-nitrophenyl)methyl]indol-3-yl]-1H-pyridin-2-one
SMILESCC(C)(C)c1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)CS(=O)(=O)C1CC1)n2Cc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C29H28FN3O6S/c1-29(2,3)18-6-11-24-22(14-18)26(21-5-4-12-31-28(21)35)27(25(34)16-40(38,39)20-8-9-20)32(24)15-17-13-19(33(36)37)7-10-23(17)30/h4-7,10-14,20H,8-9,15-16H2,1-3H3,(H,31,35)
InChIKeyJSKAFWFMLGHCQT-UHFFFAOYSA-N
XLogP5.15
TPSA132.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.62
LogP ≤ 55.15
H-Bond Donors ≤ 51
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 3-[5-tert-butyl-2-(2-cyclopropylsulfonylacetyl)-1-[(2-fluoro-5-nitrophenyl)methyl]indol-3-yl]-1H-pyridin-2-one?
The IUPAC name of 3-[5-tert-butyl-2-(2-cyclopropylsulfonylacetyl)-1-[(2-fluoro-5-nitrophenyl)methyl]indol-3-yl]-1H-pyridin-2-one (CID 58132435) is 3-[5-tert-butyl-2-(2-cyclopropylsulfonylacetyl)-1-[(2-fluoro-5-nitrophenyl)methyl]indol-3-yl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[5-tert-butyl-2-(2-cyclopropylsulfonylacetyl)-1-[(2-fluoro-5-nitrophenyl)methyl]indol-3-yl]-1H-pyridin-2-one?
The canonical SMILES for 3-[5-tert-butyl-2-(2-cyclopropylsulfonylacetyl)-1-[(2-fluoro-5-nitrophenyl)methyl]indol-3-yl]-1H-pyridin-2-one is CC(C)(C)c1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)CS(=O)(=O)C1CC1)n2Cc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 3-[5-tert-butyl-2-(2-cyclopropylsulfonylacetyl)-1-[(2-fluoro-5-nitrophenyl)methyl]indol-3-yl]-1H-pyridin-2-one?
The InChIKey is JSKAFWFMLGHCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O6S/c1-29(2,3)18-6-11-24-22(14-18)26(21-5-4-12-31-28(21)35)27(25(34)16-40(38,39)20-8-9-20)32(24)15-17-13-19(33(36)37)7-10-23(17)30/h4-7,10-14,20H,8-9,15-16H2,1-3H3,(H,31,35).
What are the key properties of 3-[5-tert-butyl-2-(2-cyclopropylsulfonylacetyl)-1-[(2-fluoro-5-nitrophenyl)methyl]indol-3-yl]-1H-pyridin-2-one?
3-[5-tert-butyl-2-(2-cyclopropylsulfonylacetyl)-1-[(2-fluoro-5-nitrophenyl)methyl]indol-3-yl]-1H-pyridin-2-one has a molecular weight of 565.62 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-tert-butyl-2-(2-cyclopropylsulfonylacetyl)-1-[(2-fluoro-5-nitrophenyl)methyl]indol-3-yl]-1H-pyridin-2-one is sourced from PubChem (CID 58132435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).