ethyl 4-[2,2-dimethoxyethyl-(7-nitro-1H-indole-2-carbonyl)amino]benzoate

C22H23N3O7 — CID 169079731

IUPACethyl 4-[2,2-dimethoxyethyl-(7-nitro-1H-indole-2-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N(CC(OC)OC)C(=O)c2cc3cccc([N+](=O)[O-])c3[nH]2)cc1
InChIInChI=1S/C22H23N3O7/c1-4-32-22(27)14-8-10-16(11-9-14)24(13-19(30-2)31-3)21(26)17-12-15-6-5-7-18(25(28)29)20(15)23-17/h5-12,19,23H,4,13H2,1-3H3
InChIKeyMOSSRNHXERNCNC-UHFFFAOYSA-N
MW441.44 g/mol
LogP3.52
Rot. Bonds9

About ethyl 4-[2,2-dimethoxyethyl-(7-nitro-1H-indole-2-carbonyl)amino]benzoate

ethyl 4-[2,2-dimethoxyethyl-(7-nitro-1H-indole-2-carbonyl)amino]benzoate (PubChem CID 169079731) has the molecular formula C22H23N3O7 and a molecular weight of 441.44 g/mol. Its IUPAC name is ethyl 4-[2,2-dimethoxyethyl-(7-nitro-1H-indole-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[2,2-dimethoxyethyl-(7-nitro-1H-indole-2-carbonyl)amino]benzoate
PubChem CID169079731
Molecular FormulaC22H23N3O7
Molecular Weight441.44 g/mol
Exact Mass441.15
IUPAC Nameethyl 4-[2,2-dimethoxyethyl-(7-nitro-1H-indole-2-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N(CC(OC)OC)C(=O)c2cc3cccc([N+](=O)[O-])c3[nH]2)cc1
InChIInChI=1S/C22H23N3O7/c1-4-32-22(27)14-8-10-16(11-9-14)24(13-19(30-2)31-3)21(26)17-12-15-6-5-7-18(25(28)29)20(15)23-17/h5-12,19,23H,4,13H2,1-3H3
InChIKeyMOSSRNHXERNCNC-UHFFFAOYSA-N
XLogP3.52
TPSA124.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

N-methoxy-N-methyl-7-nitro-1H-indole-2-carboxamide
CID 47266467
2,2,2-trifluoroethyl 7-nitro-1H-indole-2-carboxylate
CID 51087549
N-butyl-7-nitro-1H-indole-2-carboxamide
CID 2823660
N-(2-benzylsulfanyl-3-methoxybutyl)-7-nitro-1H-indole-2-carboxamide
CID 70836204
ethyl 5-hydroxy-7-nitro-1H-indole-2-carboxylate
CID 57476196
ethyl 4-[(2,4-dichlorophenyl)methyl-(2-nitrobenzoyl)amino]benzoate
CID 23097023
ethyl 7-methyl-1H-indole-2-carboxylate
CID 1235155
N-ethyl-7-nitro-N-[[(3R)-oxolan-3-yl]methyl]-1H-indole-2-carboxamide
CID 94836383
(4-ethoxypiperidin-1-yl)-(7-nitro-1H-indol-2-yl)methanone
CID 51090848
ethyl 5-(2-methoxyethoxy)-7-nitro-1H-indole-2-carboxylate
CID 57476190
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
N-[[1-(dimethylamino)cyclopentyl]methyl]-7-nitro-1H-indole-2-carboxamide
CID 51123998

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2,2-dimethoxyethyl-(7-nitro-1H-indole-2-carbonyl)amino]benzoate?
The IUPAC name of ethyl 4-[2,2-dimethoxyethyl-(7-nitro-1H-indole-2-carbonyl)amino]benzoate (CID 169079731) is ethyl 4-[2,2-dimethoxyethyl-(7-nitro-1H-indole-2-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[2,2-dimethoxyethyl-(7-nitro-1H-indole-2-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 4-[2,2-dimethoxyethyl-(7-nitro-1H-indole-2-carbonyl)amino]benzoate is CCOC(=O)c1ccc(N(CC(OC)OC)C(=O)c2cc3cccc([N+](=O)[O-])c3[nH]2)cc1.
What is the InChIKey of ethyl 4-[2,2-dimethoxyethyl-(7-nitro-1H-indole-2-carbonyl)amino]benzoate?
The InChIKey is MOSSRNHXERNCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O7/c1-4-32-22(27)14-8-10-16(11-9-14)24(13-19(30-2)31-3)21(26)17-12-15-6-5-7-18(25(28)29)20(15)23-17/h5-12,19,23H,4,13H2,1-3H3.
What are the key properties of ethyl 4-[2,2-dimethoxyethyl-(7-nitro-1H-indole-2-carbonyl)amino]benzoate?
ethyl 4-[2,2-dimethoxyethyl-(7-nitro-1H-indole-2-carbonyl)amino]benzoate has a molecular weight of 441.44 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2,2-dimethoxyethyl-(7-nitro-1H-indole-2-carbonyl)amino]benzoate is sourced from PubChem (CID 169079731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).