[4-[(10R)-9,11-dioxo-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinolin-10-yl]phenyl] 4-acetamidobenzenesulfonate

C30H24N2O6S — CID 2280950

IUPAC[4-[(10R)-9,11-dioxo-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinolin-10-yl]phenyl] 4-acetamidobenzenesulfonate
SMILESCC(=O)Nc1ccc(S(=O)(=O)Oc2ccc([C@@H]3C4=C(CCCC4=O)NC4=C3C(=O)c3ccccc34)cc2)cc1
InChIInChI=1S/C30H24N2O6S/c1-17(33)31-19-11-15-21(16-12-19)39(36,37)38-20-13-9-18(10-14-20)26-27-24(7-4-8-25(27)34)32-29-22-5-2-3-6-23(22)30(35)28(26)29/h2-3,5-6,9-16,26,32H,4,7-8H2,1H3,(H,31,33)/t26-/m1/s1
InChIKeyXWMYQGNHZJCMAU-AREMUKBSSA-N
MW540.60 g/mol
LogP4.71
Rot. Bonds5

About [4-[(10R)-9,11-dioxo-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinolin-10-yl]phenyl] 4-acetamidobenzenesulfonate

[4-[(10R)-9,11-dioxo-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinolin-10-yl]phenyl] 4-acetamidobenzenesulfonate (PubChem CID 2280950) has the molecular formula C30H24N2O6S and a molecular weight of 540.60 g/mol. Its IUPAC name is [4-[(10R)-9,11-dioxo-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinolin-10-yl]phenyl] 4-acetamidobenzenesulfonate.

Molecular Properties

Compound Name[4-[(10R)-9,11-dioxo-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinolin-10-yl]phenyl] 4-acetamidobenzenesulfonate
PubChem CID2280950
Molecular FormulaC30H24N2O6S
Molecular Weight540.60 g/mol
Exact Mass540.14
IUPAC Name[4-[(10R)-9,11-dioxo-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinolin-10-yl]phenyl] 4-acetamidobenzenesulfonate
SMILESCC(=O)Nc1ccc(S(=O)(=O)Oc2ccc([C@@H]3C4=C(CCCC4=O)NC4=C3C(=O)c3ccccc34)cc2)cc1
InChIInChI=1S/C30H24N2O6S/c1-17(33)31-19-11-15-21(16-12-19)39(36,37)38-20-13-9-18(10-14-20)26-27-24(7-4-8-25(27)34)32-29-22-5-2-3-6-23(22)30(35)28(26)29/h2-3,5-6,9-16,26,32H,4,7-8H2,1H3,(H,31,33)/t26-/m1/s1
InChIKeyXWMYQGNHZJCMAU-AREMUKBSSA-N
XLogP4.71
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.60
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(10R)-9,11-dioxo-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinolin-10-yl]phenyl] 4-acetamidobenzenesulfonate?
The IUPAC name of [4-[(10R)-9,11-dioxo-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinolin-10-yl]phenyl] 4-acetamidobenzenesulfonate (CID 2280950) is [4-[(10R)-9,11-dioxo-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinolin-10-yl]phenyl] 4-acetamidobenzenesulfonate.
What is the SMILES notation for [4-[(10R)-9,11-dioxo-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinolin-10-yl]phenyl] 4-acetamidobenzenesulfonate?
The canonical SMILES for [4-[(10R)-9,11-dioxo-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinolin-10-yl]phenyl] 4-acetamidobenzenesulfonate is CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc([C@@H]3C4=C(CCCC4=O)NC4=C3C(=O)c3ccccc34)cc2)cc1.
What is the InChIKey of [4-[(10R)-9,11-dioxo-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinolin-10-yl]phenyl] 4-acetamidobenzenesulfonate?
The InChIKey is XWMYQGNHZJCMAU-AREMUKBSSA-N. The full InChI is InChI=1S/C30H24N2O6S/c1-17(33)31-19-11-15-21(16-12-19)39(36,37)38-20-13-9-18(10-14-20)26-27-24(7-4-8-25(27)34)32-29-22-5-2-3-6-23(22)30(35)28(26)29/h2-3,5-6,9-16,26,32H,4,7-8H2,1H3,(H,31,33)/t26-/m1/s1.
What are the key properties of [4-[(10R)-9,11-dioxo-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinolin-10-yl]phenyl] 4-acetamidobenzenesulfonate?
[4-[(10R)-9,11-dioxo-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinolin-10-yl]phenyl] 4-acetamidobenzenesulfonate has a molecular weight of 540.60 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(10R)-9,11-dioxo-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinolin-10-yl]phenyl] 4-acetamidobenzenesulfonate is sourced from PubChem (CID 2280950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).