methyl 6-[6-(1-aminoethyl)-2-pyridinyl]-1-(6-methyl-2-pyridinyl)indazole-4-carboxylate

C22H21N5O2 — CID 118663616

IUPACmethyl 6-[6-(1-aminoethyl)-2-pyridinyl]-1-(6-methyl-2-pyridinyl)indazole-4-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(C(C)N)n2)cc2c1cnn2-c1cccc(C)n1
InChIInChI=1S/C22H21N5O2/c1-13-6-4-9-21(25-13)27-20-11-15(19-8-5-7-18(26-19)14(2)23)10-16(22(28)29-3)17(20)12-24-27/h4-12,14H,23H2,1-3H3
InChIKeyXGRREJCKIXGDGW-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.60
Rot. Bonds4

About methyl 6-[6-(1-aminoethyl)-2-pyridinyl]-1-(6-methyl-2-pyridinyl)indazole-4-carboxylate

methyl 6-[6-(1-aminoethyl)-2-pyridinyl]-1-(6-methyl-2-pyridinyl)indazole-4-carboxylate (PubChem CID 118663616) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is methyl 6-[6-(1-aminoethyl)-2-pyridinyl]-1-(6-methyl-2-pyridinyl)indazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-[6-(1-aminoethyl)-2-pyridinyl]-1-(6-methyl-2-pyridinyl)indazole-4-carboxylate
PubChem CID118663616
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Namemethyl 6-[6-(1-aminoethyl)-2-pyridinyl]-1-(6-methyl-2-pyridinyl)indazole-4-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(C(C)N)n2)cc2c1cnn2-c1cccc(C)n1
InChIInChI=1S/C22H21N5O2/c1-13-6-4-9-21(25-13)27-20-11-15(19-8-5-7-18(26-19)14(2)23)10-16(22(28)29-3)17(20)12-24-27/h4-12,14H,23H2,1-3H3
InChIKeyXGRREJCKIXGDGW-UHFFFAOYSA-N
XLogP3.60
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[6-(1-aminoethyl)-2-pyridinyl]-1-(6-methyl-2-pyridinyl)indazole-4-carboxylate?
The IUPAC name of methyl 6-[6-(1-aminoethyl)-2-pyridinyl]-1-(6-methyl-2-pyridinyl)indazole-4-carboxylate (CID 118663616) is methyl 6-[6-(1-aminoethyl)-2-pyridinyl]-1-(6-methyl-2-pyridinyl)indazole-4-carboxylate.
What is the SMILES notation for methyl 6-[6-(1-aminoethyl)-2-pyridinyl]-1-(6-methyl-2-pyridinyl)indazole-4-carboxylate?
The canonical SMILES for methyl 6-[6-(1-aminoethyl)-2-pyridinyl]-1-(6-methyl-2-pyridinyl)indazole-4-carboxylate is COC(=O)c1cc(-c2cccc(C(C)N)n2)cc2c1cnn2-c1cccc(C)n1.
What is the InChIKey of methyl 6-[6-(1-aminoethyl)-2-pyridinyl]-1-(6-methyl-2-pyridinyl)indazole-4-carboxylate?
The InChIKey is XGRREJCKIXGDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-13-6-4-9-21(25-13)27-20-11-15(19-8-5-7-18(26-19)14(2)23)10-16(22(28)29-3)17(20)12-24-27/h4-12,14H,23H2,1-3H3.
What are the key properties of methyl 6-[6-(1-aminoethyl)-2-pyridinyl]-1-(6-methyl-2-pyridinyl)indazole-4-carboxylate?
methyl 6-[6-(1-aminoethyl)-2-pyridinyl]-1-(6-methyl-2-pyridinyl)indazole-4-carboxylate has a molecular weight of 387.44 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[6-(1-aminoethyl)-2-pyridinyl]-1-(6-methyl-2-pyridinyl)indazole-4-carboxylate is sourced from PubChem (CID 118663616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).