ethyl 3-amino-6-chloro-2-(5-chloro-2-nitrobenzoyl)-1H-indole-4-carboxylate

C18H13Cl2N3O5 — CID 70280022

IUPACethyl 3-amino-6-chloro-2-(5-chloro-2-nitrobenzoyl)-1H-indole-4-carboxylate
SMILESCCOC(=O)c1cc(Cl)cc2[nH]c(C(=O)c3cc(Cl)ccc3[N+](=O)[O-])c(N)c12
InChIInChI=1S/C18H13Cl2N3O5/c1-2-28-18(25)11-6-9(20)7-12-14(11)15(21)16(22-12)17(24)10-5-8(19)3-4-13(10)23(26)27/h3-7,22H,2,21H2,1H3
InChIKeyVQWFFDJPQAAXHM-UHFFFAOYSA-N
MW422.22 g/mol
LogP4.37
Rot. Bonds5

About ethyl 3-amino-6-chloro-2-(5-chloro-2-nitrobenzoyl)-1H-indole-4-carboxylate

ethyl 3-amino-6-chloro-2-(5-chloro-2-nitrobenzoyl)-1H-indole-4-carboxylate (PubChem CID 70280022) has the molecular formula C18H13Cl2N3O5 and a molecular weight of 422.22 g/mol. Its IUPAC name is ethyl 3-amino-6-chloro-2-(5-chloro-2-nitrobenzoyl)-1H-indole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-6-chloro-2-(5-chloro-2-nitrobenzoyl)-1H-indole-4-carboxylate
PubChem CID70280022
Molecular FormulaC18H13Cl2N3O5
Molecular Weight422.22 g/mol
Exact Mass421.02
IUPAC Nameethyl 3-amino-6-chloro-2-(5-chloro-2-nitrobenzoyl)-1H-indole-4-carboxylate
SMILESCCOC(=O)c1cc(Cl)cc2[nH]c(C(=O)c3cc(Cl)ccc3[N+](=O)[O-])c(N)c12
InChIInChI=1S/C18H13Cl2N3O5/c1-2-28-18(25)11-6-9(20)7-12-14(11)15(21)16(22-12)17(24)10-5-8(19)3-4-13(10)23(26)27/h3-7,22H,2,21H2,1H3
InChIKeyVQWFFDJPQAAXHM-UHFFFAOYSA-N
XLogP4.37
TPSA128.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.22
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-6-chloro-2-(3-methylbenzoyl)-1H-indole-4-carboxylate
CID 70277265
ethyl 3-amino-6-chloro-2-(pyridine-3-carbonyl)-1H-indole-4-carboxylate
CID 70281553
ethyl 2-amino-5-chloro-3-nitrobenzoate
CID 151233060
hexyl 5-chloro-2-nitrobenzoate
CID 55258684
[2-(ethoxycarbonylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2590130
ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5-propylthiophene-3-carboxylate
CID 1009155
ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5-nitrothiophene-3-carboxylate
CID 23931529
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2356570
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
ethyl 2-benzoyl-6-chloro-3-[(2-chloroacetyl)amino]-1H-indole-4-carboxylate
CID 70276506
ethyl 2-amino-4-chloro-6-nitrobenzoate
CID 171022221
ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 4586247

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-6-chloro-2-(5-chloro-2-nitrobenzoyl)-1H-indole-4-carboxylate?
The IUPAC name of ethyl 3-amino-6-chloro-2-(5-chloro-2-nitrobenzoyl)-1H-indole-4-carboxylate (CID 70280022) is ethyl 3-amino-6-chloro-2-(5-chloro-2-nitrobenzoyl)-1H-indole-4-carboxylate.
What is the SMILES notation for ethyl 3-amino-6-chloro-2-(5-chloro-2-nitrobenzoyl)-1H-indole-4-carboxylate?
The canonical SMILES for ethyl 3-amino-6-chloro-2-(5-chloro-2-nitrobenzoyl)-1H-indole-4-carboxylate is CCOC(=O)c1cc(Cl)cc2[nH]c(C(=O)c3cc(Cl)ccc3[N+](=O)[O-])c(N)c12.
What is the InChIKey of ethyl 3-amino-6-chloro-2-(5-chloro-2-nitrobenzoyl)-1H-indole-4-carboxylate?
The InChIKey is VQWFFDJPQAAXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N3O5/c1-2-28-18(25)11-6-9(20)7-12-14(11)15(21)16(22-12)17(24)10-5-8(19)3-4-13(10)23(26)27/h3-7,22H,2,21H2,1H3.
What are the key properties of ethyl 3-amino-6-chloro-2-(5-chloro-2-nitrobenzoyl)-1H-indole-4-carboxylate?
ethyl 3-amino-6-chloro-2-(5-chloro-2-nitrobenzoyl)-1H-indole-4-carboxylate has a molecular weight of 422.22 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-6-chloro-2-(5-chloro-2-nitrobenzoyl)-1H-indole-4-carboxylate is sourced from PubChem (CID 70280022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).