3-(2-chloro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide

C17H16ClIN4O3 — CID 59596564

IUPAC3-(2-chloro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide
SMILESCn1c(C(=O)NOCCO)c(Nc2ccc(I)cc2Cl)c2cnccc21
InChIInChI=1S/C17H16ClIN4O3/c1-23-14-4-5-20-9-11(14)15(16(23)17(25)22-26-7-6-24)21-13-3-2-10(19)8-12(13)18/h2-5,8-9,21,24H,6-7H2,1H3,(H,22,25)
InChIKeyXJDQUYHFKVIGOC-UHFFFAOYSA-N
MW486.70 g/mol
LogP3.23
Rot. Bonds6

About 3-(2-chloro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide

3-(2-chloro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide (PubChem CID 59596564) has the molecular formula C17H16ClIN4O3 and a molecular weight of 486.70 g/mol. Its IUPAC name is 3-(2-chloro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-(2-chloro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide
PubChem CID59596564
Molecular FormulaC17H16ClIN4O3
Molecular Weight486.70 g/mol
Exact Mass486.00
IUPAC Name3-(2-chloro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide
SMILESCn1c(C(=O)NOCCO)c(Nc2ccc(I)cc2Cl)c2cnccc21
InChIInChI=1S/C17H16ClIN4O3/c1-23-14-4-5-20-9-11(14)15(16(23)17(25)22-26-7-6-24)21-13-3-2-10(19)8-12(13)18/h2-5,8-9,21,24H,6-7H2,1H3,(H,22,25)
InChIKeyXJDQUYHFKVIGOC-UHFFFAOYSA-N
XLogP3.23
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.70
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-cyano-3-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide
CID 88932158
3-(2-fluoro-4-iodoanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxylic acid
CID 59596445
ethyl 3-(2-chloro-4-propan-2-ylanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxylate
CID 59596514
3-(2-fluoro-4-iodoanilino)-1-methyl-N-piperidin-4-yloxypyrrolo[3,2-c]pyridine-2-carboxamide;formic acid
CID 160811478
3-(2-chloro-4-methylsulfanylanilino)-N-(2-hydroxyethoxy)furo[3,2-c]pyridine-2-carboxamide
CID 59704653
ethyl 3-(2-fluoro-4-iodoanilino)-1-(pyridin-4-ylmethyl)pyrrolo[3,2-c]pyridine-2-carboxylate
CID 59596516
ethane;3-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-2-carboxamide
CID 143686691
7-cyano-3-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide;ethane
CID 143686852
1-[[3-(dimethylcarbamoyl)phenyl]methyl]-3-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)pyrrolo[3,2-c]pyridine-2-carboxamide
CID 143686646
ethyl 3-(2-fluoro-4-trimethylsilylanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxylate
CID 59596497
7-bromo-N-[(2R)-2,3-dihydroxypropoxy]-3-(2-fluoro-4-iodoanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide
CID 59596529
3-(2-chloro-4-iodoanilino)-N-phenylmethoxypyridine-4-carboxamide
CID 11677348

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide?
The IUPAC name of 3-(2-chloro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide (CID 59596564) is 3-(2-chloro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide.
What is the SMILES notation for 3-(2-chloro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide?
The canonical SMILES for 3-(2-chloro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide is Cn1c(C(=O)NOCCO)c(Nc2ccc(I)cc2Cl)c2cnccc21.
What is the InChIKey of 3-(2-chloro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide?
The InChIKey is XJDQUYHFKVIGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClIN4O3/c1-23-14-4-5-20-9-11(14)15(16(23)17(25)22-26-7-6-24)21-13-3-2-10(19)8-12(13)18/h2-5,8-9,21,24H,6-7H2,1H3,(H,22,25).
What are the key properties of 3-(2-chloro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide?
3-(2-chloro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide has a molecular weight of 486.70 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 59596564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).