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

C29H22N2O6 — CID 4177682

IUPACethyl 2-methyl-5-(3-nitrobenzoyl)oxy-1-phenylbenzo[g]indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(-c2ccccc2)c2c1cc(OC(=O)c1cccc([N+](=O)[O-])c1)c1ccccc12
InChIInChI=1S/C29H22N2O6/c1-3-36-29(33)26-18(2)30(20-11-5-4-6-12-20)27-23-15-8-7-14-22(23)25(17-24(26)27)37-28(32)19-10-9-13-21(16-19)31(34)35/h4-17H,3H2,1-2H3
InChIKeyLSBQQSYONPLPLN-UHFFFAOYSA-N
MW494.50 g/mol
LogP6.40
Rot. Bonds6

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

ethyl 2-methyl-5-(3-nitrobenzoyl)oxy-1-phenylbenzo[g]indole-3-carboxylate (PubChem CID 4177682) has the molecular formula C29H22N2O6 and a molecular weight of 494.50 g/mol. Its IUPAC name is ethyl 2-methyl-5-(3-nitrobenzoyl)oxy-1-phenylbenzo[g]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-5-(3-nitrobenzoyl)oxy-1-phenylbenzo[g]indole-3-carboxylate
PubChem CID4177682
Molecular FormulaC29H22N2O6
Molecular Weight494.50 g/mol
Exact Mass494.15
IUPAC Nameethyl 2-methyl-5-(3-nitrobenzoyl)oxy-1-phenylbenzo[g]indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(-c2ccccc2)c2c1cc(OC(=O)c1cccc([N+](=O)[O-])c1)c1ccccc12
InChIInChI=1S/C29H22N2O6/c1-3-36-29(33)26-18(2)30(20-11-5-4-6-12-20)27-23-15-8-7-14-22(23)25(17-24(26)27)37-28(32)19-10-9-13-21(16-19)31(34)35/h4-17H,3H2,1-2H3
InChIKeyLSBQQSYONPLPLN-UHFFFAOYSA-N
XLogP6.40
TPSA100.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.50
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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-(2-methylbenzoyl)oxy-1-phenylbenzo[g]indole-3-carboxylate
CID 4190776
ethyl 5-(2,4-dinitrobenzoyl)oxy-2-methyl-1-phenylindole-3-carboxylate
CID 5085968
[2-[2-(3-nitrobenzoyl)oxyphenyl]phenyl] 3-nitrobenzoate
CID 3090025
(2-nitrophenyl) 3-nitrobenzoate
CID 3339758
(2-bromo-4-methylphenyl) 3-nitrobenzoate
CID 675659
ethyl 2,5-dimethyl-3-(3-nitrophenyl)imidazole-4-carboxylate
CID 102441700
ethyl 1-[benzoyl(methyl)amino]-5-methoxy-2-methylbenzo[g]indole-3-carboxylate
CID 14968408
ethyl 5-methyl-1-(3-nitrobenzoyl)pyrrolo[1,2-a]quinoline-3-carboxylate
CID 4072689
(1-phenyltetrazol-5-yl)methyl 3-nitrobenzoate
CID 27687882
ethyl 3-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]benzoate
CID 94845552
ethyl 4-[(E)-3-(3-nitrophenyl)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate
CID 52658530

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-(3-nitrobenzoyl)oxy-1-phenylbenzo[g]indole-3-carboxylate?
The IUPAC name of ethyl 2-methyl-5-(3-nitrobenzoyl)oxy-1-phenylbenzo[g]indole-3-carboxylate (CID 4177682) is ethyl 2-methyl-5-(3-nitrobenzoyl)oxy-1-phenylbenzo[g]indole-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-5-(3-nitrobenzoyl)oxy-1-phenylbenzo[g]indole-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-5-(3-nitrobenzoyl)oxy-1-phenylbenzo[g]indole-3-carboxylate is CCOC(=O)c1c(C)n(-c2ccccc2)c2c1cc(OC(=O)c1cccc([N+](=O)[O-])c1)c1ccccc12.
What is the InChIKey of ethyl 2-methyl-5-(3-nitrobenzoyl)oxy-1-phenylbenzo[g]indole-3-carboxylate?
The InChIKey is LSBQQSYONPLPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O6/c1-3-36-29(33)26-18(2)30(20-11-5-4-6-12-20)27-23-15-8-7-14-22(23)25(17-24(26)27)37-28(32)19-10-9-13-21(16-19)31(34)35/h4-17H,3H2,1-2H3.
What are the key properties of ethyl 2-methyl-5-(3-nitrobenzoyl)oxy-1-phenylbenzo[g]indole-3-carboxylate?
ethyl 2-methyl-5-(3-nitrobenzoyl)oxy-1-phenylbenzo[g]indole-3-carboxylate has a molecular weight of 494.50 g/mol, XLogP of 6.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-(3-nitrobenzoyl)oxy-1-phenylbenzo[g]indole-3-carboxylate is sourced from PubChem (CID 4177682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).