2-[2-[(Z)-2-(2,4-dichlorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 1H-indole-3-carboxylate

C22H16Cl2N4O4 — CID 118713387

IUPAC2-[2-[(Z)-2-(2,4-dichlorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 1H-indole-3-carboxylate
SMILESO=C(OCCn1c([N+](=O)[O-])cnc1/C=C\c1ccc(Cl)cc1Cl)c1c[nH]c2ccccc12
InChIInChI=1S/C22H16Cl2N4O4/c23-15-7-5-14(18(24)11-15)6-8-20-26-13-21(28(30)31)27(20)9-10-32-22(29)17-12-25-19-4-2-1-3-16(17)19/h1-8,11-13,25H,9-10H2/b8-6-
InChIKeyBRSAETBHZWDCBZ-VURMDHGXSA-N
MW471.30 g/mol
LogP5.61
Rot. Bonds7

About 2-[2-[(Z)-2-(2,4-dichlorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 1H-indole-3-carboxylate

2-[2-[(Z)-2-(2,4-dichlorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 1H-indole-3-carboxylate (PubChem CID 118713387) has the molecular formula C22H16Cl2N4O4 and a molecular weight of 471.30 g/mol. Its IUPAC name is 2-[2-[(Z)-2-(2,4-dichlorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 1H-indole-3-carboxylate.

Molecular Properties

Compound Name2-[2-[(Z)-2-(2,4-dichlorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 1H-indole-3-carboxylate
PubChem CID118713387
Molecular FormulaC22H16Cl2N4O4
Molecular Weight471.30 g/mol
Exact Mass470.05
IUPAC Name2-[2-[(Z)-2-(2,4-dichlorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 1H-indole-3-carboxylate
SMILESO=C(OCCn1c([N+](=O)[O-])cnc1/C=C\c1ccc(Cl)cc1Cl)c1c[nH]c2ccccc12
InChIInChI=1S/C22H16Cl2N4O4/c23-15-7-5-14(18(24)11-15)6-8-20-26-13-21(28(30)31)27(20)9-10-32-22(29)17-12-25-19-4-2-1-3-16(17)19/h1-8,11-13,25H,9-10H2/b8-6-
InChIKeyBRSAETBHZWDCBZ-VURMDHGXSA-N
XLogP5.61
TPSA103.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.30
LogP ≤ 55.61
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-2-(2,4-dichlorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 1H-indole-3-carboxylate?
The IUPAC name of 2-[2-[(Z)-2-(2,4-dichlorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 1H-indole-3-carboxylate (CID 118713387) is 2-[2-[(Z)-2-(2,4-dichlorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 1H-indole-3-carboxylate.
What is the SMILES notation for 2-[2-[(Z)-2-(2,4-dichlorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 1H-indole-3-carboxylate?
The canonical SMILES for 2-[2-[(Z)-2-(2,4-dichlorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 1H-indole-3-carboxylate is O=C(OCCn1c([N+](=O)[O-])cnc1/C=C\c1ccc(Cl)cc1Cl)c1c[nH]c2ccccc12.
What is the InChIKey of 2-[2-[(Z)-2-(2,4-dichlorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 1H-indole-3-carboxylate?
The InChIKey is BRSAETBHZWDCBZ-VURMDHGXSA-N. The full InChI is InChI=1S/C22H16Cl2N4O4/c23-15-7-5-14(18(24)11-15)6-8-20-26-13-21(28(30)31)27(20)9-10-32-22(29)17-12-25-19-4-2-1-3-16(17)19/h1-8,11-13,25H,9-10H2/b8-6-.
What are the key properties of 2-[2-[(Z)-2-(2,4-dichlorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 1H-indole-3-carboxylate?
2-[2-[(Z)-2-(2,4-dichlorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 1H-indole-3-carboxylate has a molecular weight of 471.30 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-2-(2,4-dichlorophenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 1H-indole-3-carboxylate is sourced from PubChem (CID 118713387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).