(Z)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enamide

C18H18IN3O3 — CID 126393474

IUPAC(Z)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)Nn2c(C)ccc2C)cc(I)c1OC
InChIInChI=1S/C18H18IN3O3/c1-11-5-6-12(2)22(11)21-18(23)14(10-20)7-13-8-15(19)17(25-4)16(9-13)24-3/h5-9H,1-4H3,(H,21,23)/b14-7-
InChIKeyYCGKHXIQGDMTIT-AUWJEWJLSA-N
MW451.26 g/mol
LogP3.40
Rot. Bonds5

About (Z)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enamide

(Z)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enamide (PubChem CID 126393474) has the molecular formula C18H18IN3O3 and a molecular weight of 451.26 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enamide
PubChem CID126393474
Molecular FormulaC18H18IN3O3
Molecular Weight451.26 g/mol
Exact Mass451.04
IUPAC Name(Z)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)Nn2c(C)ccc2C)cc(I)c1OC
InChIInChI=1S/C18H18IN3O3/c1-11-5-6-12(2)22(11)21-18(23)14(10-20)7-13-8-15(19)17(25-4)16(9-13)24-3/h5-9H,1-4H3,(H,21,23)/b14-7-
InChIKeyYCGKHXIQGDMTIT-AUWJEWJLSA-N
XLogP3.40
TPSA76.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.26
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126386157
(Z)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide
CID 75409094
2-cyano-N-(4-hydroxyphenyl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enamide
CID 2865549
(Z)-2-cyano-3-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126380182
2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide
CID 3692436
(E)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 1274762
(Z)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 2275542
(Z)-2-cyano-3-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126393186
(Z)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide
CID 2371174
methyl 4-[[(E)-3-[4-(benzenesulfonyloxy)-3-iodo-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 126077374
(Z)-2-cyano-3-(3,4-diethoxyphenyl)-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126390939
[4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-iodo-6-methoxyphenyl] benzenesulfonate
CID 126072402

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enamide (CID 126393474) is (Z)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enamide is COc1cc(/C=C(/C#N)C(=O)Nn2c(C)ccc2C)cc(I)c1OC.
What is the InChIKey of (Z)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enamide?
The InChIKey is YCGKHXIQGDMTIT-AUWJEWJLSA-N. The full InChI is InChI=1S/C18H18IN3O3/c1-11-5-6-12(2)22(11)21-18(23)14(10-20)7-13-8-15(19)17(25-4)16(9-13)24-3/h5-9H,1-4H3,(H,21,23)/b14-7-.
What are the key properties of (Z)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enamide?
(Z)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enamide has a molecular weight of 451.26 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 126393474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).