[4-[(10R)-7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl]phenyl] (2R)-2-phenyl-2-phenylsulfanylacetate

C38H31NO4S — CID 98216510

IUPAC[4-[(10R)-7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl]phenyl] (2R)-2-phenyl-2-phenylsulfanylacetate
SMILESCC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(OC(=O)[C@H](Sc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C38H31NO4S/c1-38(2)21-29-32(30(40)22-38)31(33-34(39-29)27-15-9-10-16-28(27)35(33)41)23-17-19-25(20-18-23)43-37(42)36(24-11-5-3-6-12-24)44-26-13-7-4-8-14-26/h3-20,31,36,39H,21-22H2,1-2H3/t31-,36-/m1/s1
InChIKeyWHRBZXFJYZNUBM-RRTCDKLQSA-N
MW597.74 g/mol
LogP8.06
Rot. Bonds6

About [4-[(10R)-7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl]phenyl] (2R)-2-phenyl-2-phenylsulfanylacetate

[4-[(10R)-7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl]phenyl] (2R)-2-phenyl-2-phenylsulfanylacetate (PubChem CID 98216510) has the molecular formula C38H31NO4S and a molecular weight of 597.74 g/mol. Its IUPAC name is [4-[(10R)-7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl]phenyl] (2R)-2-phenyl-2-phenylsulfanylacetate.

Molecular Properties

Compound Name[4-[(10R)-7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl]phenyl] (2R)-2-phenyl-2-phenylsulfanylacetate
PubChem CID98216510
Molecular FormulaC38H31NO4S
Molecular Weight597.74 g/mol
Exact Mass597.20
IUPAC Name[4-[(10R)-7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl]phenyl] (2R)-2-phenyl-2-phenylsulfanylacetate
SMILESCC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(OC(=O)[C@H](Sc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C38H31NO4S/c1-38(2)21-29-32(30(40)22-38)31(33-34(39-29)27-15-9-10-16-28(27)35(33)41)23-17-19-25(20-18-23)43-37(42)36(24-11-5-3-6-12-24)44-26-13-7-4-8-14-26/h3-20,31,36,39H,21-22H2,1-2H3/t31-,36-/m1/s1
InChIKeyWHRBZXFJYZNUBM-RRTCDKLQSA-N
XLogP8.06
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.74
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[(10R)-7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl]phenyl] (2R)-2-phenyl-2-phenylsulfanylacetate with MolForge

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Launch Full Analysis

Related Compounds

(10R)-7,7-dimethyl-10-phenyl-5,6,8,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 1211712
[4-[(10R)-7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl]phenyl] 4-chlorobenzoate
CID 51452474
[4-[(10R)-7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl]phenyl] phenothiazine-10-carboxylate
CID 98109336
10-(4-chlorophenyl)-7,7-dimethyl-5,6,8,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 3430314
ethyl 4-(7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl)benzoate
CID 3788909
(10S)-10-(3-methoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 1167774
10-(3,4-dimethoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 3696926
7,7-dimethyl-10-naphthalen-1-yl-5,6,8,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 2933264
(10R)-10-(2-chloro-5-nitrophenyl)-7,7-dimethyl-5,6,8,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 27858675
9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydropyrimido[5,4-b]acridine-5,7,12-trione
CID 72949924
12-(4-methoxyphenyl)-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-10,14-dione
CID 21177329
benzyl (4S)-4-(4-acetyloxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1354158

Frequently Asked Questions

What is the IUPAC name of [4-[(10R)-7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl]phenyl] (2R)-2-phenyl-2-phenylsulfanylacetate?
The IUPAC name of [4-[(10R)-7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl]phenyl] (2R)-2-phenyl-2-phenylsulfanylacetate (CID 98216510) is [4-[(10R)-7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl]phenyl] (2R)-2-phenyl-2-phenylsulfanylacetate.
What is the SMILES notation for [4-[(10R)-7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl]phenyl] (2R)-2-phenyl-2-phenylsulfanylacetate?
The canonical SMILES for [4-[(10R)-7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl]phenyl] (2R)-2-phenyl-2-phenylsulfanylacetate is CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(OC(=O)[C@H](Sc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-[(10R)-7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl]phenyl] (2R)-2-phenyl-2-phenylsulfanylacetate?
The InChIKey is WHRBZXFJYZNUBM-RRTCDKLQSA-N. The full InChI is InChI=1S/C38H31NO4S/c1-38(2)21-29-32(30(40)22-38)31(33-34(39-29)27-15-9-10-16-28(27)35(33)41)23-17-19-25(20-18-23)43-37(42)36(24-11-5-3-6-12-24)44-26-13-7-4-8-14-26/h3-20,31,36,39H,21-22H2,1-2H3/t31-,36-/m1/s1.
What are the key properties of [4-[(10R)-7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl]phenyl] (2R)-2-phenyl-2-phenylsulfanylacetate?
[4-[(10R)-7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl]phenyl] (2R)-2-phenyl-2-phenylsulfanylacetate has a molecular weight of 597.74 g/mol, XLogP of 8.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(10R)-7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl]phenyl] (2R)-2-phenyl-2-phenylsulfanylacetate is sourced from PubChem (CID 98216510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).