3-(4-chloro-2-ethylindazol-5-yl)-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine

C22H25ClN6 — CID 177376343

IUPAC3-(4-chloro-2-ethylindazol-5-yl)-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine
SMILESCCn1cc2c(Cl)c(-c3c[nH]c4cc(CN5CCNCC5)c(C)nc34)ccc2n1
InChIInChI=1S/C22H25ClN6/c1-3-29-13-18-19(27-29)5-4-16(21(18)23)17-11-25-20-10-15(14(2)26-22(17)20)12-28-8-6-24-7-9-28/h4-5,10-11,13,24-25H,3,6-9,12H2,1-2H3
InChIKeyJXJIDFCLJHWNQX-UHFFFAOYSA-N
MW408.94 g/mol
LogP3.97
Rot. Bonds4

About 3-(4-chloro-2-ethylindazol-5-yl)-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine

3-(4-chloro-2-ethylindazol-5-yl)-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine (PubChem CID 177376343) has the molecular formula C22H25ClN6 and a molecular weight of 408.94 g/mol. Its IUPAC name is 3-(4-chloro-2-ethylindazol-5-yl)-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name3-(4-chloro-2-ethylindazol-5-yl)-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine
PubChem CID177376343
Molecular FormulaC22H25ClN6
Molecular Weight408.94 g/mol
Exact Mass408.18
IUPAC Name3-(4-chloro-2-ethylindazol-5-yl)-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine
SMILESCCn1cc2c(Cl)c(-c3c[nH]c4cc(CN5CCNCC5)c(C)nc34)ccc2n1
InChIInChI=1S/C22H25ClN6/c1-3-29-13-18-19(27-29)5-4-16(21(18)23)17-11-25-20-10-15(14(2)26-22(17)20)12-28-8-6-24-7-9-28/h4-5,10-11,13,24-25H,3,6-9,12H2,1-2H3
InChIKeyJXJIDFCLJHWNQX-UHFFFAOYSA-N
XLogP3.97
TPSA61.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.94
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-ethylindazol-5-yl)-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine?
The IUPAC name of 3-(4-chloro-2-ethylindazol-5-yl)-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine (CID 177376343) is 3-(4-chloro-2-ethylindazol-5-yl)-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 3-(4-chloro-2-ethylindazol-5-yl)-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine?
The canonical SMILES for 3-(4-chloro-2-ethylindazol-5-yl)-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine is CCn1cc2c(Cl)c(-c3c[nH]c4cc(CN5CCNCC5)c(C)nc34)ccc2n1.
What is the InChIKey of 3-(4-chloro-2-ethylindazol-5-yl)-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine?
The InChIKey is JXJIDFCLJHWNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6/c1-3-29-13-18-19(27-29)5-4-16(21(18)23)17-11-25-20-10-15(14(2)26-22(17)20)12-28-8-6-24-7-9-28/h4-5,10-11,13,24-25H,3,6-9,12H2,1-2H3.
What are the key properties of 3-(4-chloro-2-ethylindazol-5-yl)-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine?
3-(4-chloro-2-ethylindazol-5-yl)-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine has a molecular weight of 408.94 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-ethylindazol-5-yl)-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 177376343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).