ethyl 3-(2-chloro-4-propan-2-ylanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxylate

C20H22ClN3O2 — CID 59596514

IUPACethyl 3-(2-chloro-4-propan-2-ylanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxylate
SMILESCCOC(=O)c1c(Nc2ccc(C(C)C)cc2Cl)c2cnccc2n1C
InChIInChI=1S/C20H22ClN3O2/c1-5-26-20(25)19-18(14-11-22-9-8-17(14)24(19)4)23-16-7-6-13(12(2)3)10-15(16)21/h6-12,23H,5H2,1-4H3
InChIKeyYCCPSBXCEJSCBI-UHFFFAOYSA-N
MW371.87 g/mol
LogP5.27
Rot. Bonds5

About ethyl 3-(2-chloro-4-propan-2-ylanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxylate

ethyl 3-(2-chloro-4-propan-2-ylanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxylate (PubChem CID 59596514) has the molecular formula C20H22ClN3O2 and a molecular weight of 371.87 g/mol. Its IUPAC name is ethyl 3-(2-chloro-4-propan-2-ylanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-chloro-4-propan-2-ylanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxylate
PubChem CID59596514
Molecular FormulaC20H22ClN3O2
Molecular Weight371.87 g/mol
Exact Mass371.14
IUPAC Nameethyl 3-(2-chloro-4-propan-2-ylanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxylate
SMILESCCOC(=O)c1c(Nc2ccc(C(C)C)cc2Cl)c2cnccc2n1C
InChIInChI=1S/C20H22ClN3O2/c1-5-26-20(25)19-18(14-11-22-9-8-17(14)24(19)4)23-16-7-6-13(12(2)3)10-15(16)21/h6-12,23H,5H2,1-4H3
InChIKeyYCCPSBXCEJSCBI-UHFFFAOYSA-N
XLogP5.27
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.87
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chloro-4-propan-2-ylanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxylate?
The IUPAC name of ethyl 3-(2-chloro-4-propan-2-ylanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxylate (CID 59596514) is ethyl 3-(2-chloro-4-propan-2-ylanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-(2-chloro-4-propan-2-ylanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-(2-chloro-4-propan-2-ylanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxylate is CCOC(=O)c1c(Nc2ccc(C(C)C)cc2Cl)c2cnccc2n1C.
What is the InChIKey of ethyl 3-(2-chloro-4-propan-2-ylanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxylate?
The InChIKey is YCCPSBXCEJSCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O2/c1-5-26-20(25)19-18(14-11-22-9-8-17(14)24(19)4)23-16-7-6-13(12(2)3)10-15(16)21/h6-12,23H,5H2,1-4H3.
What are the key properties of ethyl 3-(2-chloro-4-propan-2-ylanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxylate?
ethyl 3-(2-chloro-4-propan-2-ylanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxylate has a molecular weight of 371.87 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chloro-4-propan-2-ylanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxylate is sourced from PubChem (CID 59596514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).