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

C21H23ClN6 — CID 177376341

IUPAC3-(4-chloro-2-methylindazol-5-yl)-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine
SMILESCc1nc2c(-c3ccc4nn(C)cc4c3Cl)c[nH]c2cc1CN1CCNCC1
InChIInChI=1S/C21H23ClN6/c1-13-14(11-28-7-5-23-6-8-28)9-19-21(25-13)16(10-24-19)15-3-4-18-17(20(15)22)12-27(2)26-18/h3-4,9-10,12,23-24H,5-8,11H2,1-2H3
InChIKeyVCUUPWRNYJFXIR-UHFFFAOYSA-N
MW394.91 g/mol
LogP3.48
Rot. Bonds3

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

3-(4-chloro-2-methylindazol-5-yl)-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine (PubChem CID 177376341) has the molecular formula C21H23ClN6 and a molecular weight of 394.91 g/mol. Its IUPAC name is 3-(4-chloro-2-methylindazol-5-yl)-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name3-(4-chloro-2-methylindazol-5-yl)-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine
PubChem CID177376341
Molecular FormulaC21H23ClN6
Molecular Weight394.91 g/mol
Exact Mass394.17
IUPAC Name3-(4-chloro-2-methylindazol-5-yl)-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine
SMILESCc1nc2c(-c3ccc4nn(C)cc4c3Cl)c[nH]c2cc1CN1CCNCC1
InChIInChI=1S/C21H23ClN6/c1-13-14(11-28-7-5-23-6-8-28)9-19-21(25-13)16(10-24-19)15-3-4-18-17(20(15)22)12-27(2)26-18/h3-4,9-10,12,23-24H,5-8,11H2,1-2H3
InChIKeyVCUUPWRNYJFXIR-UHFFFAOYSA-N
XLogP3.48
TPSA61.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 53.48
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-methylindazol-5-yl)-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine?
The IUPAC name of 3-(4-chloro-2-methylindazol-5-yl)-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine (CID 177376341) is 3-(4-chloro-2-methylindazol-5-yl)-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 3-(4-chloro-2-methylindazol-5-yl)-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine?
The canonical SMILES for 3-(4-chloro-2-methylindazol-5-yl)-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine is Cc1nc2c(-c3ccc4nn(C)cc4c3Cl)c[nH]c2cc1CN1CCNCC1.
What is the InChIKey of 3-(4-chloro-2-methylindazol-5-yl)-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine?
The InChIKey is VCUUPWRNYJFXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6/c1-13-14(11-28-7-5-23-6-8-28)9-19-21(25-13)16(10-24-19)15-3-4-18-17(20(15)22)12-27(2)26-18/h3-4,9-10,12,23-24H,5-8,11H2,1-2H3.
What are the key properties of 3-(4-chloro-2-methylindazol-5-yl)-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine?
3-(4-chloro-2-methylindazol-5-yl)-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine has a molecular weight of 394.91 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-methylindazol-5-yl)-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 177376341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).