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

C23H20N4O5 — CID 118713385

IUPAC2-[2-[(Z)-2-(3-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 1H-indole-3-carboxylate
SMILESCOc1cccc(/C=C\c2ncc([N+](=O)[O-])n2CCOC(=O)c2c[nH]c3ccccc23)c1
InChIInChI=1S/C23H20N4O5/c1-31-17-6-4-5-16(13-17)9-10-21-25-15-22(27(29)30)26(21)11-12-32-23(28)19-14-24-20-8-3-2-7-18(19)20/h2-10,13-15,24H,11-12H2,1H3/b10-9-
InChIKeyNKYCQCIKONDOSE-KTKRTIGZSA-N
MW432.44 g/mol
LogP4.31
Rot. Bonds8

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

2-[2-[(Z)-2-(3-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 1H-indole-3-carboxylate (PubChem CID 118713385) has the molecular formula C23H20N4O5 and a molecular weight of 432.44 g/mol. Its IUPAC name is 2-[2-[(Z)-2-(3-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 1H-indole-3-carboxylate.

Molecular Properties

Compound Name2-[2-[(Z)-2-(3-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 1H-indole-3-carboxylate
PubChem CID118713385
Molecular FormulaC23H20N4O5
Molecular Weight432.44 g/mol
Exact Mass432.14
IUPAC Name2-[2-[(Z)-2-(3-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 1H-indole-3-carboxylate
SMILESCOc1cccc(/C=C\c2ncc([N+](=O)[O-])n2CCOC(=O)c2c[nH]c3ccccc23)c1
InChIInChI=1S/C23H20N4O5/c1-31-17-6-4-5-16(13-17)9-10-21-25-15-22(27(29)30)26(21)11-12-32-23(28)19-14-24-20-8-3-2-7-18(19)20/h2-10,13-15,24H,11-12H2,1H3/b10-9-
InChIKeyNKYCQCIKONDOSE-KTKRTIGZSA-N
XLogP4.31
TPSA112.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(3-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 1H-indole-3-carboxylate?
The IUPAC name of 2-[2-[(Z)-2-(3-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 1H-indole-3-carboxylate (CID 118713385) is 2-[2-[(Z)-2-(3-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 1H-indole-3-carboxylate.
What is the SMILES notation for 2-[2-[(Z)-2-(3-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 1H-indole-3-carboxylate?
The canonical SMILES for 2-[2-[(Z)-2-(3-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 1H-indole-3-carboxylate is COc1cccc(/C=C\c2ncc([N+](=O)[O-])n2CCOC(=O)c2c[nH]c3ccccc23)c1.
What is the InChIKey of 2-[2-[(Z)-2-(3-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 1H-indole-3-carboxylate?
The InChIKey is NKYCQCIKONDOSE-KTKRTIGZSA-N. The full InChI is InChI=1S/C23H20N4O5/c1-31-17-6-4-5-16(13-17)9-10-21-25-15-22(27(29)30)26(21)11-12-32-23(28)19-14-24-20-8-3-2-7-18(19)20/h2-10,13-15,24H,11-12H2,1H3/b10-9-.
What are the key properties of 2-[2-[(Z)-2-(3-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 1H-indole-3-carboxylate?
2-[2-[(Z)-2-(3-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 1H-indole-3-carboxylate has a molecular weight of 432.44 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-2-(3-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 1H-indole-3-carboxylate is sourced from PubChem (CID 118713385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).