methyl 3-[2-chloro-5-(1-methylindazol-5-yl)-4-(2-methylpropylamino)phenyl]propanoate

C22H26ClN3O2 — CID 66877030

IUPACmethyl 3-[2-chloro-5-(1-methylindazol-5-yl)-4-(2-methylpropylamino)phenyl]propanoate
SMILESCOC(=O)CCc1cc(-c2ccc3c(cnn3C)c2)c(NCC(C)C)cc1Cl
InChIInChI=1S/C22H26ClN3O2/c1-14(2)12-24-20-11-19(23)16(6-8-22(27)28-4)10-18(20)15-5-7-21-17(9-15)13-25-26(21)3/h5,7,9-11,13-14,24H,6,8,12H2,1-4H3
InChIKeyRYSUDLFSANTZDF-UHFFFAOYSA-N
MW399.92 g/mol
LogP5.07
Rot. Bonds7

About methyl 3-[2-chloro-5-(1-methylindazol-5-yl)-4-(2-methylpropylamino)phenyl]propanoate

methyl 3-[2-chloro-5-(1-methylindazol-5-yl)-4-(2-methylpropylamino)phenyl]propanoate (PubChem CID 66877030) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is methyl 3-[2-chloro-5-(1-methylindazol-5-yl)-4-(2-methylpropylamino)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-chloro-5-(1-methylindazol-5-yl)-4-(2-methylpropylamino)phenyl]propanoate
PubChem CID66877030
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC Namemethyl 3-[2-chloro-5-(1-methylindazol-5-yl)-4-(2-methylpropylamino)phenyl]propanoate
SMILESCOC(=O)CCc1cc(-c2ccc3c(cnn3C)c2)c(NCC(C)C)cc1Cl
InChIInChI=1S/C22H26ClN3O2/c1-14(2)12-24-20-11-19(23)16(6-8-22(27)28-4)10-18(20)15-5-7-21-17(9-15)13-25-26(21)3/h5,7,9-11,13-14,24H,6,8,12H2,1-4H3
InChIKeyRYSUDLFSANTZDF-UHFFFAOYSA-N
XLogP5.07
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.92
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-chloro-5-(1-methylindazol-5-yl)-4-(2-methylpropylamino)phenyl]propanoate?
The IUPAC name of methyl 3-[2-chloro-5-(1-methylindazol-5-yl)-4-(2-methylpropylamino)phenyl]propanoate (CID 66877030) is methyl 3-[2-chloro-5-(1-methylindazol-5-yl)-4-(2-methylpropylamino)phenyl]propanoate.
What is the SMILES notation for methyl 3-[2-chloro-5-(1-methylindazol-5-yl)-4-(2-methylpropylamino)phenyl]propanoate?
The canonical SMILES for methyl 3-[2-chloro-5-(1-methylindazol-5-yl)-4-(2-methylpropylamino)phenyl]propanoate is COC(=O)CCc1cc(-c2ccc3c(cnn3C)c2)c(NCC(C)C)cc1Cl.
What is the InChIKey of methyl 3-[2-chloro-5-(1-methylindazol-5-yl)-4-(2-methylpropylamino)phenyl]propanoate?
The InChIKey is RYSUDLFSANTZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2/c1-14(2)12-24-20-11-19(23)16(6-8-22(27)28-4)10-18(20)15-5-7-21-17(9-15)13-25-26(21)3/h5,7,9-11,13-14,24H,6,8,12H2,1-4H3.
What are the key properties of methyl 3-[2-chloro-5-(1-methylindazol-5-yl)-4-(2-methylpropylamino)phenyl]propanoate?
methyl 3-[2-chloro-5-(1-methylindazol-5-yl)-4-(2-methylpropylamino)phenyl]propanoate has a molecular weight of 399.92 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-chloro-5-(1-methylindazol-5-yl)-4-(2-methylpropylamino)phenyl]propanoate is sourced from PubChem (CID 66877030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).