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

C30H25NO4 — CID 4190776

IUPACethyl 2-methyl-5-(2-methylbenzoyl)oxy-1-phenylbenzo[g]indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(-c2ccccc2)c2c1cc(OC(=O)c1ccccc1C)c1ccccc12
InChIInChI=1S/C30H25NO4/c1-4-34-30(33)27-20(3)31(21-13-6-5-7-14-21)28-24-17-11-10-16-23(24)26(18-25(27)28)35-29(32)22-15-9-8-12-19(22)2/h5-18H,4H2,1-3H3
InChIKeyMDGOBYDCEVAJQW-UHFFFAOYSA-N
MW463.53 g/mol
LogP6.80
Rot. Bonds5

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

ethyl 2-methyl-5-(2-methylbenzoyl)oxy-1-phenylbenzo[g]indole-3-carboxylate (PubChem CID 4190776) has the molecular formula C30H25NO4 and a molecular weight of 463.53 g/mol. Its IUPAC name is ethyl 2-methyl-5-(2-methylbenzoyl)oxy-1-phenylbenzo[g]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-5-(2-methylbenzoyl)oxy-1-phenylbenzo[g]indole-3-carboxylate
PubChem CID4190776
Molecular FormulaC30H25NO4
Molecular Weight463.53 g/mol
Exact Mass463.18
IUPAC Nameethyl 2-methyl-5-(2-methylbenzoyl)oxy-1-phenylbenzo[g]indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(-c2ccccc2)c2c1cc(OC(=O)c1ccccc1C)c1ccccc12
InChIInChI=1S/C30H25NO4/c1-4-34-30(33)27-20(3)31(21-13-6-5-7-14-21)28-24-17-11-10-16-23(24)26(18-25(27)28)35-29(32)22-15-9-8-12-19(22)2/h5-18H,4H2,1-3H3
InChIKeyMDGOBYDCEVAJQW-UHFFFAOYSA-N
XLogP6.80
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.53
LogP ≤ 56.80
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 5-(3,5-dimethylbenzoyl)oxy-2-methyl-1-phenylbenzo[g]indole-3-carboxylate
CID 3444588
ethyl 2-methyl-5-(3-nitrobenzoyl)oxy-1-phenylbenzo[g]indole-3-carboxylate
CID 4177682
ethyl 2-methyl-5-(2-methylbenzoyl)oxy-1-phenylindole-3-carboxylate
CID 3931042
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 2-methyl-1-phenyl-5-[2-(trifluoromethyl)benzoyl]oxyindole-3-carboxylate
CID 5160581
ethyl 5-(2-bromobenzoyl)oxy-2-phenylbenzo[g][1]benzofuran-3-carboxylate
CID 4997487
ethyl 1-[benzoyl(methyl)amino]-5-methoxy-2-methylbenzo[g]indole-3-carboxylate
CID 14968408
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999
2-methoxyethyl 5-hydroxy-2-methyl-1-(3-methylphenyl)benzo[g]indole-3-carboxylate
CID 17138750
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-(2-methylbenzoyl)oxy-1-phenylbenzo[g]indole-3-carboxylate?
The IUPAC name of ethyl 2-methyl-5-(2-methylbenzoyl)oxy-1-phenylbenzo[g]indole-3-carboxylate (CID 4190776) is ethyl 2-methyl-5-(2-methylbenzoyl)oxy-1-phenylbenzo[g]indole-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-5-(2-methylbenzoyl)oxy-1-phenylbenzo[g]indole-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-5-(2-methylbenzoyl)oxy-1-phenylbenzo[g]indole-3-carboxylate is CCOC(=O)c1c(C)n(-c2ccccc2)c2c1cc(OC(=O)c1ccccc1C)c1ccccc12.
What is the InChIKey of ethyl 2-methyl-5-(2-methylbenzoyl)oxy-1-phenylbenzo[g]indole-3-carboxylate?
The InChIKey is MDGOBYDCEVAJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25NO4/c1-4-34-30(33)27-20(3)31(21-13-6-5-7-14-21)28-24-17-11-10-16-23(24)26(18-25(27)28)35-29(32)22-15-9-8-12-19(22)2/h5-18H,4H2,1-3H3.
What are the key properties of ethyl 2-methyl-5-(2-methylbenzoyl)oxy-1-phenylbenzo[g]indole-3-carboxylate?
ethyl 2-methyl-5-(2-methylbenzoyl)oxy-1-phenylbenzo[g]indole-3-carboxylate has a molecular weight of 463.53 g/mol, XLogP of 6.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-(2-methylbenzoyl)oxy-1-phenylbenzo[g]indole-3-carboxylate is sourced from PubChem (CID 4190776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).