(5-chloro-4-iodo-2-methoxyphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone

C14H17ClINO3 — CID 102784997

IUPAC(5-chloro-4-iodo-2-methoxyphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
SMILESCOc1cc(I)c(Cl)cc1C(=O)N1CCC(C)C1CO
InChIInChI=1S/C14H17ClINO3/c1-8-3-4-17(12(8)7-18)14(19)9-5-10(15)11(16)6-13(9)20-2/h5-6,8,12,18H,3-4,7H2,1-2H3
InChIKeyGLMVTYSRKUWPLF-UHFFFAOYSA-N
MW409.65 g/mol
LogP2.80
Rot. Bonds3

About (5-chloro-4-iodo-2-methoxyphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone

(5-chloro-4-iodo-2-methoxyphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone (PubChem CID 102784997) has the molecular formula C14H17ClINO3 and a molecular weight of 409.65 g/mol. Its IUPAC name is (5-chloro-4-iodo-2-methoxyphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-4-iodo-2-methoxyphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
PubChem CID102784997
Molecular FormulaC14H17ClINO3
Molecular Weight409.65 g/mol
Exact Mass408.99
IUPAC Name(5-chloro-4-iodo-2-methoxyphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
SMILESCOc1cc(I)c(Cl)cc1C(=O)N1CCC(C)C1CO
InChIInChI=1S/C14H17ClINO3/c1-8-3-4-17(12(8)7-18)14(19)9-5-10(15)11(16)6-13(9)20-2/h5-6,8,12,18H,3-4,7H2,1-2H3
InChIKeyGLMVTYSRKUWPLF-UHFFFAOYSA-N
XLogP2.80
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.65
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3,5-dichloro-2-iodophenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102784634
(2R)-1-(5-chloro-4-iodo-2-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 78922032
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 102787304
(2-amino-5-bromophenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102782840
(4-bromo-2-hydroxyphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102737810
(5-bromo-2-methylphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102738277
4-(5-chloro-4-iodo-2-methoxybenzoyl)morpholine-2-carboxamide
CID 60607210
(5-chlorofuran-2-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102738161
(2-fluoro-6-methoxyphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102784891
(3,6-dimethylpyridazin-4-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102738116
4-(5-chloro-4-iodo-2-methoxybenzoyl)piperazin-2-one
CID 47169147
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 102737995

Frequently Asked Questions

What is the IUPAC name of (5-chloro-4-iodo-2-methoxyphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone?
The IUPAC name of (5-chloro-4-iodo-2-methoxyphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone (CID 102784997) is (5-chloro-4-iodo-2-methoxyphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-chloro-4-iodo-2-methoxyphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for (5-chloro-4-iodo-2-methoxyphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone is COc1cc(I)c(Cl)cc1C(=O)N1CCC(C)C1CO.
What is the InChIKey of (5-chloro-4-iodo-2-methoxyphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone?
The InChIKey is GLMVTYSRKUWPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClINO3/c1-8-3-4-17(12(8)7-18)14(19)9-5-10(15)11(16)6-13(9)20-2/h5-6,8,12,18H,3-4,7H2,1-2H3.
What are the key properties of (5-chloro-4-iodo-2-methoxyphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone?
(5-chloro-4-iodo-2-methoxyphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone has a molecular weight of 409.65 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-4-iodo-2-methoxyphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 102784997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).