(E)-1-[6-(1H-indazol-3-yl)-2,3-dihydroindol-1-yl]-3-iodoprop-2-en-1-one

C18H14IN3O — CID 170703629

IUPAC(E)-1-[6-(1H-indazol-3-yl)-2,3-dihydroindol-1-yl]-3-iodoprop-2-en-1-one
SMILESO=C(/C=C/I)N1CCc2ccc(-c3n[nH]c4ccccc34)cc21
InChIInChI=1S/C18H14IN3O/c19-9-7-17(23)22-10-8-12-5-6-13(11-16(12)22)18-14-3-1-2-4-15(14)20-21-18/h1-7,9,11H,8,10H2,(H,20,21)/b9-7+
InChIKeyXLLBDDJKJQGGCK-VQHVLOKHSA-N
MW415.23 g/mol
LogP4.07
Rot. Bonds2

About (E)-1-[6-(1H-indazol-3-yl)-2,3-dihydroindol-1-yl]-3-iodoprop-2-en-1-one

(E)-1-[6-(1H-indazol-3-yl)-2,3-dihydroindol-1-yl]-3-iodoprop-2-en-1-one (PubChem CID 170703629) has the molecular formula C18H14IN3O and a molecular weight of 415.23 g/mol. Its IUPAC name is (E)-1-[6-(1H-indazol-3-yl)-2,3-dihydroindol-1-yl]-3-iodoprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[6-(1H-indazol-3-yl)-2,3-dihydroindol-1-yl]-3-iodoprop-2-en-1-one
PubChem CID170703629
Molecular FormulaC18H14IN3O
Molecular Weight415.23 g/mol
Exact Mass415.02
IUPAC Name(E)-1-[6-(1H-indazol-3-yl)-2,3-dihydroindol-1-yl]-3-iodoprop-2-en-1-one
SMILESO=C(/C=C/I)N1CCc2ccc(-c3n[nH]c4ccccc34)cc21
InChIInChI=1S/C18H14IN3O/c19-9-7-17(23)22-10-8-12-5-6-13(11-16(12)22)18-14-3-1-2-4-15(14)20-21-18/h1-7,9,11H,8,10H2,(H,20,21)/b9-7+
InChIKeyXLLBDDJKJQGGCK-VQHVLOKHSA-N
XLogP4.07
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.23
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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(2'S,3R)-2'-[3-[(E)-2-[4-(diethylaminomethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
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CID 129052064
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1-[(2-fluorophenyl)methyl]-5-(1H-indazol-6-yl)pyridin-2-one
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Frequently Asked Questions

What is the IUPAC name of (E)-1-[6-(1H-indazol-3-yl)-2,3-dihydroindol-1-yl]-3-iodoprop-2-en-1-one?
The IUPAC name of (E)-1-[6-(1H-indazol-3-yl)-2,3-dihydroindol-1-yl]-3-iodoprop-2-en-1-one (CID 170703629) is (E)-1-[6-(1H-indazol-3-yl)-2,3-dihydroindol-1-yl]-3-iodoprop-2-en-1-one.
What is the SMILES notation for (E)-1-[6-(1H-indazol-3-yl)-2,3-dihydroindol-1-yl]-3-iodoprop-2-en-1-one?
The canonical SMILES for (E)-1-[6-(1H-indazol-3-yl)-2,3-dihydroindol-1-yl]-3-iodoprop-2-en-1-one is O=C(/C=C/I)N1CCc2ccc(-c3n[nH]c4ccccc34)cc21.
What is the InChIKey of (E)-1-[6-(1H-indazol-3-yl)-2,3-dihydroindol-1-yl]-3-iodoprop-2-en-1-one?
The InChIKey is XLLBDDJKJQGGCK-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H14IN3O/c19-9-7-17(23)22-10-8-12-5-6-13(11-16(12)22)18-14-3-1-2-4-15(14)20-21-18/h1-7,9,11H,8,10H2,(H,20,21)/b9-7+.
What are the key properties of (E)-1-[6-(1H-indazol-3-yl)-2,3-dihydroindol-1-yl]-3-iodoprop-2-en-1-one?
(E)-1-[6-(1H-indazol-3-yl)-2,3-dihydroindol-1-yl]-3-iodoprop-2-en-1-one has a molecular weight of 415.23 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[6-(1H-indazol-3-yl)-2,3-dihydroindol-1-yl]-3-iodoprop-2-en-1-one is sourced from PubChem (CID 170703629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).