2-[2-[(E)-2-(3-chlorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 1H-indole-3-carboxylate

C22H17ClN4O4 — CID 118713373

IUPAC2-[2-[(E)-2-(3-chlorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 1H-indole-3-carboxylate
SMILESO=C(OCCn1c([N+](=O)[O-])cnc1/C=C/c1cccc(Cl)c1)c1c[nH]c2ccccc12
InChIInChI=1S/C22H17ClN4O4/c23-16-5-3-4-15(12-16)8-9-20-25-14-21(27(29)30)26(20)10-11-31-22(28)18-13-24-19-7-2-1-6-17(18)19/h1-9,12-14,24H,10-11H2/b9-8+
InChIKeyIRDWJYOGZOTMLD-CMDGGOBGSA-N
MW436.86 g/mol
LogP4.95
Rot. Bonds7

About 2-[2-[(E)-2-(3-chlorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 1H-indole-3-carboxylate

2-[2-[(E)-2-(3-chlorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 1H-indole-3-carboxylate (PubChem CID 118713373) has the molecular formula C22H17ClN4O4 and a molecular weight of 436.86 g/mol. Its IUPAC name is 2-[2-[(E)-2-(3-chlorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 1H-indole-3-carboxylate.

Molecular Properties

Compound Name2-[2-[(E)-2-(3-chlorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 1H-indole-3-carboxylate
PubChem CID118713373
Molecular FormulaC22H17ClN4O4
Molecular Weight436.86 g/mol
Exact Mass436.09
IUPAC Name2-[2-[(E)-2-(3-chlorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 1H-indole-3-carboxylate
SMILESO=C(OCCn1c([N+](=O)[O-])cnc1/C=C/c1cccc(Cl)c1)c1c[nH]c2ccccc12
InChIInChI=1S/C22H17ClN4O4/c23-16-5-3-4-15(12-16)8-9-20-25-14-21(27(29)30)26(20)10-11-31-22(28)18-13-24-19-7-2-1-6-17(18)19/h1-9,12-14,24H,10-11H2/b9-8+
InChIKeyIRDWJYOGZOTMLD-CMDGGOBGSA-N
XLogP4.95
TPSA103.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.86
LogP ≤ 54.95
H-Bond Donors ≤ 51
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

2-[2-[(Z)-2-(2,4-dichlorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 1H-indole-3-carboxylate
CID 118713387
(E)-3-(3-chlorophenyl)-1-(1H-indol-3-yl)prop-2-en-1-one
CID 15122798
2-[2-[(E)-2-(3-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethanol
CID 6298371
2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl 1H-indole-3-carboxylate
CID 46609312
ethyl 2-[(E)-2-(3-chlorophenyl)ethenyl]-5-nitropyridine-3-carboxylate
CID 9039961
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3,5-dichlorobenzoate
CID 60592163
3-(2-oxo-3H-benzimidazol-1-yl)propyl 1H-indole-3-carboxylate
CID 47094352
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 7492901
2-(3-bromophenoxy)ethyl 1H-indole-3-carboxylate
CID 7492982
benzene-1,3-diol;bis(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate)
CID 139062930
[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl 1H-indole-3-carboxylate
CID 8607373
(E)-1-(6-chloro-1H-indol-3-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 60583182

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-(3-chlorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 1H-indole-3-carboxylate?
The IUPAC name of 2-[2-[(E)-2-(3-chlorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 1H-indole-3-carboxylate (CID 118713373) is 2-[2-[(E)-2-(3-chlorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 1H-indole-3-carboxylate.
What is the SMILES notation for 2-[2-[(E)-2-(3-chlorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 1H-indole-3-carboxylate?
The canonical SMILES for 2-[2-[(E)-2-(3-chlorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 1H-indole-3-carboxylate is O=C(OCCn1c([N+](=O)[O-])cnc1/C=C/c1cccc(Cl)c1)c1c[nH]c2ccccc12.
What is the InChIKey of 2-[2-[(E)-2-(3-chlorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 1H-indole-3-carboxylate?
The InChIKey is IRDWJYOGZOTMLD-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H17ClN4O4/c23-16-5-3-4-15(12-16)8-9-20-25-14-21(27(29)30)26(20)10-11-31-22(28)18-13-24-19-7-2-1-6-17(18)19/h1-9,12-14,24H,10-11H2/b9-8+.
What are the key properties of 2-[2-[(E)-2-(3-chlorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 1H-indole-3-carboxylate?
2-[2-[(E)-2-(3-chlorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 1H-indole-3-carboxylate has a molecular weight of 436.86 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-(3-chlorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 1H-indole-3-carboxylate is sourced from PubChem (CID 118713373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).