ethyl (2R)-2-(4-nitrophenyl)-3-oxo-1H-benzo[g]indole-2-carboxylate

C21H16N2O5 — CID 171482574

IUPACethyl (2R)-2-(4-nitrophenyl)-3-oxo-1H-benzo[g]indole-2-carboxylate
SMILESCCOC(=O)[C@]1(c2ccc([N+](=O)[O-])cc2)Nc2c(ccc3ccccc23)C1=O
InChIInChI=1S/C21H16N2O5/c1-2-28-20(25)21(14-8-10-15(11-9-14)23(26)27)19(24)17-12-7-13-5-3-4-6-16(13)18(17)22-21/h3-12,22H,2H2,1H3/t21-/m1/s1
InChIKeyBXEBGZUWMUVFSZ-OAQYLSRUSA-N
MW376.37 g/mol
LogP3.81
Rot. Bonds4

About ethyl (2R)-2-(4-nitrophenyl)-3-oxo-1H-benzo[g]indole-2-carboxylate

ethyl (2R)-2-(4-nitrophenyl)-3-oxo-1H-benzo[g]indole-2-carboxylate (PubChem CID 171482574) has the molecular formula C21H16N2O5 and a molecular weight of 376.37 g/mol. Its IUPAC name is ethyl (2R)-2-(4-nitrophenyl)-3-oxo-1H-benzo[g]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-2-(4-nitrophenyl)-3-oxo-1H-benzo[g]indole-2-carboxylate
PubChem CID171482574
Molecular FormulaC21H16N2O5
Molecular Weight376.37 g/mol
Exact Mass376.11
IUPAC Nameethyl (2R)-2-(4-nitrophenyl)-3-oxo-1H-benzo[g]indole-2-carboxylate
SMILESCCOC(=O)[C@]1(c2ccc([N+](=O)[O-])cc2)Nc2c(ccc3ccccc23)C1=O
InChIInChI=1S/C21H16N2O5/c1-2-28-20(25)21(14-8-10-15(11-9-14)23(26)27)19(24)17-12-7-13-5-3-4-6-16(13)18(17)22-21/h3-12,22H,2H2,1H3/t21-/m1/s1
InChIKeyBXEBGZUWMUVFSZ-OAQYLSRUSA-N
XLogP3.81
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(4-nitrophenyl)-3-oxo-1H-benzo[g]indole-2-carboxylic acid
CID 175571215
(2R)-3-oxo-2-phenyl-1H-benzo[g]indole-2-carboxylic acid
CID 175571239
ethyl 2-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)-3-oxopropanoate
CID 10452192
ethyl (1S,6S)-4-(4-nitrophenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 7411054
1-methyl-4-nitrobenzene;3-methylphenanthrene
CID 91179240
ethyl 2-methyl-7-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 10869676
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
(4-nitrophenyl)methyl 1-hydroxynaphthalene-2-carboxylate
CID 958589
ethyl 3-[(4-nitrobenzoyl)amino]-1H-indole-2-carboxylate
CID 4179988
diethyl 2,6-dimethyl-4-[2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 21296562
ethyl (2S)-4-methyl-2-[(2-naphthalen-1-yl-4-nitrobenzoyl)amino]pentanoate
CID 10598947
ethyl 3-[(3-ethoxycarbonyl-2-hydroxyazulen-1-yl)-(4-nitrophenyl)methyl]-2-hydroxyazulene-1-carboxylate
CID 141350352

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(4-nitrophenyl)-3-oxo-1H-benzo[g]indole-2-carboxylate?
The IUPAC name of ethyl (2R)-2-(4-nitrophenyl)-3-oxo-1H-benzo[g]indole-2-carboxylate (CID 171482574) is ethyl (2R)-2-(4-nitrophenyl)-3-oxo-1H-benzo[g]indole-2-carboxylate.
What is the SMILES notation for ethyl (2R)-2-(4-nitrophenyl)-3-oxo-1H-benzo[g]indole-2-carboxylate?
The canonical SMILES for ethyl (2R)-2-(4-nitrophenyl)-3-oxo-1H-benzo[g]indole-2-carboxylate is CCOC(=O)[C@]1(c2ccc([N+](=O)[O-])cc2)Nc2c(ccc3ccccc23)C1=O.
What is the InChIKey of ethyl (2R)-2-(4-nitrophenyl)-3-oxo-1H-benzo[g]indole-2-carboxylate?
The InChIKey is BXEBGZUWMUVFSZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H16N2O5/c1-2-28-20(25)21(14-8-10-15(11-9-14)23(26)27)19(24)17-12-7-13-5-3-4-6-16(13)18(17)22-21/h3-12,22H,2H2,1H3/t21-/m1/s1.
What are the key properties of ethyl (2R)-2-(4-nitrophenyl)-3-oxo-1H-benzo[g]indole-2-carboxylate?
ethyl (2R)-2-(4-nitrophenyl)-3-oxo-1H-benzo[g]indole-2-carboxylate has a molecular weight of 376.37 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(4-nitrophenyl)-3-oxo-1H-benzo[g]indole-2-carboxylate is sourced from PubChem (CID 171482574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).