[4-[(10S)-9,11-dioxo-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinolin-10-yl]phenyl] 3-methylbenzoate

C30H23NO4 — CID 1326848

IUPAC[4-[(10S)-9,11-dioxo-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinolin-10-yl]phenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc([C@H]3C4=C(CCCC4=O)NC4=C3C(=O)c3ccccc34)cc2)c1
InChIInChI=1S/C30H23NO4/c1-17-6-4-7-19(16-17)30(34)35-20-14-12-18(13-15-20)25-26-23(10-5-11-24(26)32)31-28-21-8-2-3-9-22(21)29(33)27(25)28/h2-4,6-9,12-16,25,31H,5,10-11H2,1H3/t25-/m0/s1
InChIKeyVCNMKYKOIUSGGM-VWLOTQADSA-N
MW461.52 g/mol
LogP5.52
Rot. Bonds3

About [4-[(10S)-9,11-dioxo-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinolin-10-yl]phenyl] 3-methylbenzoate

[4-[(10S)-9,11-dioxo-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinolin-10-yl]phenyl] 3-methylbenzoate (PubChem CID 1326848) has the molecular formula C30H23NO4 and a molecular weight of 461.52 g/mol. Its IUPAC name is [4-[(10S)-9,11-dioxo-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinolin-10-yl]phenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[4-[(10S)-9,11-dioxo-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinolin-10-yl]phenyl] 3-methylbenzoate
PubChem CID1326848
Molecular FormulaC30H23NO4
Molecular Weight461.52 g/mol
Exact Mass461.16
IUPAC Name[4-[(10S)-9,11-dioxo-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinolin-10-yl]phenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc([C@H]3C4=C(CCCC4=O)NC4=C3C(=O)c3ccccc34)cc2)c1
InChIInChI=1S/C30H23NO4/c1-17-6-4-7-19(16-17)30(34)35-20-14-12-18(13-15-20)25-26-23(10-5-11-24(26)32)31-28-21-8-2-3-9-22(21)29(33)27(25)28/h2-4,6-9,12-16,25,31H,5,10-11H2,1H3/t25-/m0/s1
InChIKeyVCNMKYKOIUSGGM-VWLOTQADSA-N
XLogP5.52
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[(10S)-9,11-dioxo-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinolin-10-yl]phenyl] 3-methylbenzoate with MolForge

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Related Compounds

4-(1,6,11-trioxo-3,4,5,12-tetrahydro-2H-benzo[b]acridin-12-yl)benzamide
CID 72948644
[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)-9,11-dioxo-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinolin-10-yl]phenyl] 4-acetamidobenzenesulfonate
CID 2280950
(10S)-10-(3-chlorophenyl)-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinoline-9,11-dione
CID 51450857
(7R,10R)-7-(4-methoxyphenyl)-10-(4-methylphenyl)-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinoline-9,11-dione
CID 51463498
(10R)-10-(2,3,4-trimethoxyphenyl)-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinoline-9,11-dione
CID 1090263
4-(1,6,11-trioxo-3,4,5,12-tetrahydro-2H-benzo[b]acridin-12-yl)benzenesulfonamide
CID 72948464
ethyl 4-(7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl)benzoate
CID 3788909
benzyl (4S)-4-(4-acetyloxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1101362
methyl (4S)-4-(4-acetyloxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1049462
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
[4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl)phenyl] 4-methylbenzoate
CID 4236751

Frequently Asked Questions

What is the IUPAC name of [4-[(10S)-9,11-dioxo-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinolin-10-yl]phenyl] 3-methylbenzoate?
The IUPAC name of [4-[(10S)-9,11-dioxo-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinolin-10-yl]phenyl] 3-methylbenzoate (CID 1326848) is [4-[(10S)-9,11-dioxo-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinolin-10-yl]phenyl] 3-methylbenzoate.
What is the SMILES notation for [4-[(10S)-9,11-dioxo-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinolin-10-yl]phenyl] 3-methylbenzoate?
The canonical SMILES for [4-[(10S)-9,11-dioxo-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinolin-10-yl]phenyl] 3-methylbenzoate is Cc1cccc(C(=O)Oc2ccc([C@H]3C4=C(CCCC4=O)NC4=C3C(=O)c3ccccc34)cc2)c1.
What is the InChIKey of [4-[(10S)-9,11-dioxo-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinolin-10-yl]phenyl] 3-methylbenzoate?
The InChIKey is VCNMKYKOIUSGGM-VWLOTQADSA-N. The full InChI is InChI=1S/C30H23NO4/c1-17-6-4-7-19(16-17)30(34)35-20-14-12-18(13-15-20)25-26-23(10-5-11-24(26)32)31-28-21-8-2-3-9-22(21)29(33)27(25)28/h2-4,6-9,12-16,25,31H,5,10-11H2,1H3/t25-/m0/s1.
What are the key properties of [4-[(10S)-9,11-dioxo-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinolin-10-yl]phenyl] 3-methylbenzoate?
[4-[(10S)-9,11-dioxo-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinolin-10-yl]phenyl] 3-methylbenzoate has a molecular weight of 461.52 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(10S)-9,11-dioxo-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinolin-10-yl]phenyl] 3-methylbenzoate is sourced from PubChem (CID 1326848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).