ethyl 7-chloro-3-(2-fluoro-4-methylanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxylate

C18H17ClFN3O2 — CID 143686841

IUPACethyl 7-chloro-3-(2-fluoro-4-methylanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxylate
SMILESCCOC(=O)c1c(Nc2ccc(C)cc2F)c2cncc(Cl)c2n1C
InChIInChI=1S/C18H17ClFN3O2/c1-4-25-18(24)17-15(22-14-6-5-10(2)7-13(14)20)11-8-21-9-12(19)16(11)23(17)3/h5-9,22H,4H2,1-3H3
InChIKeyDVODKRSTOYXSPI-UHFFFAOYSA-N
MW361.80 g/mol
LogP4.59
Rot. Bonds4

About ethyl 7-chloro-3-(2-fluoro-4-methylanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxylate

ethyl 7-chloro-3-(2-fluoro-4-methylanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxylate (PubChem CID 143686841) has the molecular formula C18H17ClFN3O2 and a molecular weight of 361.80 g/mol. Its IUPAC name is ethyl 7-chloro-3-(2-fluoro-4-methylanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-3-(2-fluoro-4-methylanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxylate
PubChem CID143686841
Molecular FormulaC18H17ClFN3O2
Molecular Weight361.80 g/mol
Exact Mass361.10
IUPAC Nameethyl 7-chloro-3-(2-fluoro-4-methylanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxylate
SMILESCCOC(=O)c1c(Nc2ccc(C)cc2F)c2cncc(Cl)c2n1C
InChIInChI=1S/C18H17ClFN3O2/c1-4-25-18(24)17-15(22-14-6-5-10(2)7-13(14)20)11-8-21-9-12(19)16(11)23(17)3/h5-9,22H,4H2,1-3H3
InChIKeyDVODKRSTOYXSPI-UHFFFAOYSA-N
XLogP4.59
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.80
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-cyano-3-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide;ethane
CID 143686852
ethyl 7-fluoro-3-(2-fluoro-4-methylanilino)thieno[3,2-c]pyridine-2-carboxylate
CID 143635942
ethyl 3-(2-fluoro-4-trimethylsilylanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxylate
CID 59596497
ethyl 3-(2-fluoro-4-methylanilino)-1-(2-phenylethyl)pyrrolo[3,2-c]pyridine-2-carboxylate
CID 143686748
ethyl 3-(2-fluoro-4-methylanilino)-1-[(2-fluorophenyl)methyl]pyrrolo[3,2-c]pyridine-2-carboxylate
CID 143686855
ethane;ethyl 3-(2-fluoro-4-methylanilino)-7-methylfuro[3,2-c]pyridine-2-carboxylate
CID 143636271
ethane;ethyl 3-(2-fluoro-4-methylanilino)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-2-carboxylate
CID 143686684
7-chloro-3-(2-fluoro-4-methylanilino)furo[3,2-c]pyridine-2-carboxylic acid
CID 143636049
ethyl 3-(2-chloro-4-propan-2-ylanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxylate
CID 59596514
ethyl 1-[(3-cyanophenyl)methyl]-3-(2-fluoro-4-methylanilino)pyrrolo[3,2-c]pyridine-2-carboxylate
CID 143686771
ethane;ethyl 5-acetyl-4-fluoro-2-(2-fluoro-4-methylanilino)-1-methylpyrrole-3-carboxylate
CID 143666971
ethane;ethyl 1-[[3-(dimethylcarbamoyl)phenyl]methyl]-3-(2-fluoro-4-methylanilino)pyrrolo[3,2-c]pyridine-2-carboxylate
CID 143686845

Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-3-(2-fluoro-4-methylanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxylate?
The IUPAC name of ethyl 7-chloro-3-(2-fluoro-4-methylanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxylate (CID 143686841) is ethyl 7-chloro-3-(2-fluoro-4-methylanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 7-chloro-3-(2-fluoro-4-methylanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxylate?
The canonical SMILES for ethyl 7-chloro-3-(2-fluoro-4-methylanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxylate is CCOC(=O)c1c(Nc2ccc(C)cc2F)c2cncc(Cl)c2n1C.
What is the InChIKey of ethyl 7-chloro-3-(2-fluoro-4-methylanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxylate?
The InChIKey is DVODKRSTOYXSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3O2/c1-4-25-18(24)17-15(22-14-6-5-10(2)7-13(14)20)11-8-21-9-12(19)16(11)23(17)3/h5-9,22H,4H2,1-3H3.
What are the key properties of ethyl 7-chloro-3-(2-fluoro-4-methylanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxylate?
ethyl 7-chloro-3-(2-fluoro-4-methylanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxylate has a molecular weight of 361.80 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-3-(2-fluoro-4-methylanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxylate is sourced from PubChem (CID 143686841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).