N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-5-(2-chloro-6-fluorophenyl)-2-methylcyclopenta-1,4-diene-1-carboxamide

C31H24ClFN2O6 — CID 90097785

IUPACN-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-5-(2-chloro-6-fluorophenyl)-2-methylcyclopenta-1,4-diene-1-carboxamide
SMILESCC1=C(C(=O)NC23C(=O)c4c([N+](=O)[O-])cccc4C2(O)Oc2cc(C(C)C)ccc23)C(c2c(F)cccc2Cl)=CC1
InChIInChI=1S/C31H24ClFN2O6/c1-15(2)17-11-13-19-24(14-17)41-31(38)20-6-4-9-23(35(39)40)27(20)28(36)30(19,31)34-29(37)25-16(3)10-12-18(25)26-21(32)7-5-8-22(26)33/h4-9,11-15,38H,10H2,1-3H3,(H,34,37)
InChIKeyGKSNAYQEMAYMQJ-UHFFFAOYSA-N
MW574.99 g/mol
LogP6.06
Rot. Bonds5

About N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-5-(2-chloro-6-fluorophenyl)-2-methylcyclopenta-1,4-diene-1-carboxamide

N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-5-(2-chloro-6-fluorophenyl)-2-methylcyclopenta-1,4-diene-1-carboxamide (PubChem CID 90097785) has the molecular formula C31H24ClFN2O6 and a molecular weight of 574.99 g/mol. Its IUPAC name is N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-5-(2-chloro-6-fluorophenyl)-2-methylcyclopenta-1,4-diene-1-carboxamide.

Molecular Properties

Compound NameN-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-5-(2-chloro-6-fluorophenyl)-2-methylcyclopenta-1,4-diene-1-carboxamide
PubChem CID90097785
Molecular FormulaC31H24ClFN2O6
Molecular Weight574.99 g/mol
Exact Mass574.13
IUPAC NameN-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-5-(2-chloro-6-fluorophenyl)-2-methylcyclopenta-1,4-diene-1-carboxamide
SMILESCC1=C(C(=O)NC23C(=O)c4c([N+](=O)[O-])cccc4C2(O)Oc2cc(C(C)C)ccc23)C(c2c(F)cccc2Cl)=CC1
InChIInChI=1S/C31H24ClFN2O6/c1-15(2)17-11-13-19-24(14-17)41-31(38)20-6-4-9-23(35(39)40)27(20)28(36)30(19,31)34-29(37)25-16(3)10-12-18(25)26-21(32)7-5-8-22(26)33/h4-9,11-15,38H,10H2,1-3H3,(H,34,37)
InChIKeyGKSNAYQEMAYMQJ-UHFFFAOYSA-N
XLogP6.06
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.99
LogP ≤ 56.06
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 N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-5-(2-chloro-6-fluorophenyl)-2-methylcyclopenta-1,4-diene-1-carboxamide?
The IUPAC name of N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-5-(2-chloro-6-fluorophenyl)-2-methylcyclopenta-1,4-diene-1-carboxamide (CID 90097785) is N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-5-(2-chloro-6-fluorophenyl)-2-methylcyclopenta-1,4-diene-1-carboxamide.
What is the SMILES notation for N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-5-(2-chloro-6-fluorophenyl)-2-methylcyclopenta-1,4-diene-1-carboxamide?
The canonical SMILES for N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-5-(2-chloro-6-fluorophenyl)-2-methylcyclopenta-1,4-diene-1-carboxamide is CC1=C(C(=O)NC23C(=O)c4c([N+](=O)[O-])cccc4C2(O)Oc2cc(C(C)C)ccc23)C(c2c(F)cccc2Cl)=CC1.
What is the InChIKey of N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-5-(2-chloro-6-fluorophenyl)-2-methylcyclopenta-1,4-diene-1-carboxamide?
The InChIKey is GKSNAYQEMAYMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClFN2O6/c1-15(2)17-11-13-19-24(14-17)41-31(38)20-6-4-9-23(35(39)40)27(20)28(36)30(19,31)34-29(37)25-16(3)10-12-18(25)26-21(32)7-5-8-22(26)33/h4-9,11-15,38H,10H2,1-3H3,(H,34,37).
What are the key properties of N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-5-(2-chloro-6-fluorophenyl)-2-methylcyclopenta-1,4-diene-1-carboxamide?
N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-5-(2-chloro-6-fluorophenyl)-2-methylcyclopenta-1,4-diene-1-carboxamide has a molecular weight of 574.99 g/mol, XLogP of 6.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-5-(2-chloro-6-fluorophenyl)-2-methylcyclopenta-1,4-diene-1-carboxamide is sourced from PubChem (CID 90097785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).