2-amino-5-chloro-1-(4,6-dimethyl-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridine-3-carboxamide

C17H15ClN4O3 — CID 170638163

IUPAC2-amino-5-chloro-1-(4,6-dimethyl-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCc1cc2c(c(C)c1-n1c(N)c(C(N)=O)c3cc(Cl)cnc31)OCO2
InChIInChI=1S/C17H15ClN4O3/c1-7-3-11-14(25-6-24-11)8(2)13(7)22-15(19)12(16(20)23)10-4-9(18)5-21-17(10)22/h3-5H,6,19H2,1-2H3,(H2,20,23)
InChIKeyYQUPOLDFERCTAA-UHFFFAOYSA-N
MW358.79 g/mol
LogP2.71
Rot. Bonds2

About 2-amino-5-chloro-1-(4,6-dimethyl-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridine-3-carboxamide

2-amino-5-chloro-1-(4,6-dimethyl-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 170638163) has the molecular formula C17H15ClN4O3 and a molecular weight of 358.79 g/mol. Its IUPAC name is 2-amino-5-chloro-1-(4,6-dimethyl-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-5-chloro-1-(4,6-dimethyl-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID170638163
Molecular FormulaC17H15ClN4O3
Molecular Weight358.79 g/mol
Exact Mass358.08
IUPAC Name2-amino-5-chloro-1-(4,6-dimethyl-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCc1cc2c(c(C)c1-n1c(N)c(C(N)=O)c3cc(Cl)cnc31)OCO2
InChIInChI=1S/C17H15ClN4O3/c1-7-3-11-14(25-6-24-11)8(2)13(7)22-15(19)12(16(20)23)10-4-9(18)5-21-17(10)22/h3-5H,6,19H2,1-2H3,(H2,20,23)
InChIKeyYQUPOLDFERCTAA-UHFFFAOYSA-N
XLogP2.71
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.79
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-chloro-1-(4,6-dimethyl-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 2-amino-5-chloro-1-(4,6-dimethyl-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridine-3-carboxamide (CID 170638163) is 2-amino-5-chloro-1-(4,6-dimethyl-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-5-chloro-1-(4,6-dimethyl-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 2-amino-5-chloro-1-(4,6-dimethyl-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridine-3-carboxamide is Cc1cc2c(c(C)c1-n1c(N)c(C(N)=O)c3cc(Cl)cnc31)OCO2.
What is the InChIKey of 2-amino-5-chloro-1-(4,6-dimethyl-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is YQUPOLDFERCTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O3/c1-7-3-11-14(25-6-24-11)8(2)13(7)22-15(19)12(16(20)23)10-4-9(18)5-21-17(10)22/h3-5H,6,19H2,1-2H3,(H2,20,23).
What are the key properties of 2-amino-5-chloro-1-(4,6-dimethyl-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridine-3-carboxamide?
2-amino-5-chloro-1-(4,6-dimethyl-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 358.79 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-chloro-1-(4,6-dimethyl-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 170638163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).