(E)-1-(5-(125I)iodoindol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one

C18H14INO2 — CID 56680479

IUPAC(E)-1-(5-(125I)iodoindol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)n2ccc3cc([125I])ccc32)cc1
InChIInChI=1S/C18H14INO2/c1-22-16-6-2-13(3-7-16)4-9-18(21)20-11-10-14-12-15(19)5-8-17(14)20/h2-12H,1H3/b9-4+/i19-2
InChIKeyLSYZIOTZQQOBSP-PVYCNWPZSA-N
MW401.22 g/mol
LogP4.61
Rot. Bonds3

About (E)-1-(5-(125I)iodoindol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one

(E)-1-(5-(125I)iodoindol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 56680479) has the molecular formula C18H14INO2 and a molecular weight of 401.22 g/mol. Its IUPAC name is (E)-1-(5-(125I)iodoindol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-(125I)iodoindol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID56680479
Molecular FormulaC18H14INO2
Molecular Weight401.22 g/mol
Exact Mass401.01
IUPAC Name(E)-1-(5-(125I)iodoindol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)n2ccc3cc([125I])ccc32)cc1
InChIInChI=1S/C18H14INO2/c1-22-16-6-2-13(3-7-16)4-9-18(21)20-11-10-14-12-15(19)5-8-17(14)20/h2-12H,1H3/b9-4+/i19-2
InChIKeyLSYZIOTZQQOBSP-PVYCNWPZSA-N
XLogP4.61
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.22
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(E)-1-(5-chloroindol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 56683799
(E)-1-(5-methylindol-1-yl)-3-phenylprop-2-en-1-one
CID 56677168
5-methoxyindole-1-carboxylic acid
CID 68566461
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
(E)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 773630
(E)-1-(5-methoxy-2,3-dimethylindol-1-yl)-3-phenylprop-2-en-1-one
CID 142885299
CID 59090938
CID 59090938
CID 69129935
CID 69129935
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701
(E)-3-(4-methoxyphenyl)-1-[(2R,5R)-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 1009678
naphthalen-2-yl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 886279

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-(125I)iodoindol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(5-(125I)iodoindol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one (CID 56680479) is (E)-1-(5-(125I)iodoindol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-(125I)iodoindol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-(125I)iodoindol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)n2ccc3cc([125I])ccc32)cc1.
What is the InChIKey of (E)-1-(5-(125I)iodoindol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is LSYZIOTZQQOBSP-PVYCNWPZSA-N. The full InChI is InChI=1S/C18H14INO2/c1-22-16-6-2-13(3-7-16)4-9-18(21)20-11-10-14-12-15(19)5-8-17(14)20/h2-12H,1H3/b9-4+/i19-2.
What are the key properties of (E)-1-(5-(125I)iodoindol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one?
(E)-1-(5-(125I)iodoindol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 401.22 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-(125I)iodoindol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 56680479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).