ethyl 5-(3,5-dimethylbenzoyl)oxy-2-methyl-1-phenylbenzo[g]indole-3-carboxylate

C31H27NO4 — CID 3444588

IUPACethyl 5-(3,5-dimethylbenzoyl)oxy-2-methyl-1-phenylbenzo[g]indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(-c2ccccc2)c2c1cc(OC(=O)c1cc(C)cc(C)c1)c1ccccc12
InChIInChI=1S/C31H27NO4/c1-5-35-31(34)28-21(4)32(23-11-7-6-8-12-23)29-25-14-10-9-13-24(25)27(18-26(28)29)36-30(33)22-16-19(2)15-20(3)17-22/h6-18H,5H2,1-4H3
InChIKeyQYEDOUBQYQPFCE-UHFFFAOYSA-N
MW477.56 g/mol
LogP7.10
Rot. Bonds5

About ethyl 5-(3,5-dimethylbenzoyl)oxy-2-methyl-1-phenylbenzo[g]indole-3-carboxylate

ethyl 5-(3,5-dimethylbenzoyl)oxy-2-methyl-1-phenylbenzo[g]indole-3-carboxylate (PubChem CID 3444588) has the molecular formula C31H27NO4 and a molecular weight of 477.56 g/mol. Its IUPAC name is ethyl 5-(3,5-dimethylbenzoyl)oxy-2-methyl-1-phenylbenzo[g]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3,5-dimethylbenzoyl)oxy-2-methyl-1-phenylbenzo[g]indole-3-carboxylate
PubChem CID3444588
Molecular FormulaC31H27NO4
Molecular Weight477.56 g/mol
Exact Mass477.19
IUPAC Nameethyl 5-(3,5-dimethylbenzoyl)oxy-2-methyl-1-phenylbenzo[g]indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(-c2ccccc2)c2c1cc(OC(=O)c1cc(C)cc(C)c1)c1ccccc12
InChIInChI=1S/C31H27NO4/c1-5-35-31(34)28-21(4)32(23-11-7-6-8-12-23)29-25-14-10-9-13-24(25)27(18-26(28)29)36-30(33)22-16-19(2)15-20(3)17-22/h6-18H,5H2,1-4H3
InChIKeyQYEDOUBQYQPFCE-UHFFFAOYSA-N
XLogP7.10
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methyl-5-(2-methylbenzoyl)oxy-1-phenylbenzo[g]indole-3-carboxylate
CID 4190776
ethyl 2-methyl-5-(3-nitrobenzoyl)oxy-1-phenylbenzo[g]indole-3-carboxylate
CID 4177682
1-(5-methoxy-2-methyl-1-phenylbenzo[g]indol-3-yl)ethanone
CID 53308687
ethyl 4-hydroxy-2-methyl-5-nitroso-1-phenylbenzo[g]indole-3-carboxylate
CID 15420181
ethyl 1-[benzoyl(methyl)amino]-5-methoxy-2-methylbenzo[g]indole-3-carboxylate
CID 14968408
2-methoxyethyl 5-hydroxy-2-methyl-1-(3-methylphenyl)benzo[g]indole-3-carboxylate
CID 17138750
ethyl 2-methyl-5-(2-methylbenzoyl)oxy-1-phenylindole-3-carboxylate
CID 3931042
diethyl 3,4-dihydroxy-1-phenylpyrrole-2,5-dicarboxylate
CID 2801528
1-[4-(diethylamino)phenyl]-5-methoxy-2-methylbenzo[g]indole-3-carboxylate
CID 3548393
ethyl 5-methoxy-2-methyl-1-(2-methylsulfonyloxyethyl)benzo[g]indole-3-carboxylate
CID 11395614
ethyl 8-acetyloxy-18-azatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11,15-heptaene-11-carboxylate
CID 46867309
diethyl phenanthrene-9,10-dicarboxylate
CID 135029572

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,5-dimethylbenzoyl)oxy-2-methyl-1-phenylbenzo[g]indole-3-carboxylate?
The IUPAC name of ethyl 5-(3,5-dimethylbenzoyl)oxy-2-methyl-1-phenylbenzo[g]indole-3-carboxylate (CID 3444588) is ethyl 5-(3,5-dimethylbenzoyl)oxy-2-methyl-1-phenylbenzo[g]indole-3-carboxylate.
What is the SMILES notation for ethyl 5-(3,5-dimethylbenzoyl)oxy-2-methyl-1-phenylbenzo[g]indole-3-carboxylate?
The canonical SMILES for ethyl 5-(3,5-dimethylbenzoyl)oxy-2-methyl-1-phenylbenzo[g]indole-3-carboxylate is CCOC(=O)c1c(C)n(-c2ccccc2)c2c1cc(OC(=O)c1cc(C)cc(C)c1)c1ccccc12.
What is the InChIKey of ethyl 5-(3,5-dimethylbenzoyl)oxy-2-methyl-1-phenylbenzo[g]indole-3-carboxylate?
The InChIKey is QYEDOUBQYQPFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27NO4/c1-5-35-31(34)28-21(4)32(23-11-7-6-8-12-23)29-25-14-10-9-13-24(25)27(18-26(28)29)36-30(33)22-16-19(2)15-20(3)17-22/h6-18H,5H2,1-4H3.
What are the key properties of ethyl 5-(3,5-dimethylbenzoyl)oxy-2-methyl-1-phenylbenzo[g]indole-3-carboxylate?
ethyl 5-(3,5-dimethylbenzoyl)oxy-2-methyl-1-phenylbenzo[g]indole-3-carboxylate has a molecular weight of 477.56 g/mol, XLogP of 7.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,5-dimethylbenzoyl)oxy-2-methyl-1-phenylbenzo[g]indole-3-carboxylate is sourced from PubChem (CID 3444588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).