3-[4-[[7-chloro-1-(2-methylpropyl)-3-(morpholin-4-ylmethyl)indazol-6-yl]methoxy]phenyl]propanoic acid

C26H32ClN3O4 — CID 163577604

IUPAC3-[4-[[7-chloro-1-(2-methylpropyl)-3-(morpholin-4-ylmethyl)indazol-6-yl]methoxy]phenyl]propanoic acid
SMILESCC(C)Cn1nc(CN2CCOCC2)c2ccc(COc3ccc(CCC(=O)O)cc3)c(Cl)c21
InChIInChI=1S/C26H32ClN3O4/c1-18(2)15-30-26-22(23(28-30)16-29-11-13-33-14-12-29)9-6-20(25(26)27)17-34-21-7-3-19(4-8-21)5-10-24(31)32/h3-4,6-9,18H,5,10-17H2,1-2H3,(H,31,32)
InChIKeyGEVPIVFKOXCPSJ-UHFFFAOYSA-N
MW486.01 g/mol
LogP4.77
Rot. Bonds10

About 3-[4-[[7-chloro-1-(2-methylpropyl)-3-(morpholin-4-ylmethyl)indazol-6-yl]methoxy]phenyl]propanoic acid

3-[4-[[7-chloro-1-(2-methylpropyl)-3-(morpholin-4-ylmethyl)indazol-6-yl]methoxy]phenyl]propanoic acid (PubChem CID 163577604) has the molecular formula C26H32ClN3O4 and a molecular weight of 486.01 g/mol. Its IUPAC name is 3-[4-[[7-chloro-1-(2-methylpropyl)-3-(morpholin-4-ylmethyl)indazol-6-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[7-chloro-1-(2-methylpropyl)-3-(morpholin-4-ylmethyl)indazol-6-yl]methoxy]phenyl]propanoic acid
PubChem CID163577604
Molecular FormulaC26H32ClN3O4
Molecular Weight486.01 g/mol
Exact Mass485.21
IUPAC Name3-[4-[[7-chloro-1-(2-methylpropyl)-3-(morpholin-4-ylmethyl)indazol-6-yl]methoxy]phenyl]propanoic acid
SMILESCC(C)Cn1nc(CN2CCOCC2)c2ccc(COc3ccc(CCC(=O)O)cc3)c(Cl)c21
InChIInChI=1S/C26H32ClN3O4/c1-18(2)15-30-26-22(23(28-30)16-29-11-13-33-14-12-29)9-6-20(25(26)27)17-34-21-7-3-19(4-8-21)5-10-24(31)32/h3-4,6-9,18H,5,10-17H2,1-2H3,(H,31,32)
InChIKeyGEVPIVFKOXCPSJ-UHFFFAOYSA-N
XLogP4.77
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.01
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[7-chloro-1-(2-methylpropyl)-3-(morpholin-4-ylmethyl)indazol-6-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[7-chloro-1-(2-methylpropyl)-3-(morpholin-4-ylmethyl)indazol-6-yl]methoxy]phenyl]propanoic acid (CID 163577604) is 3-[4-[[7-chloro-1-(2-methylpropyl)-3-(morpholin-4-ylmethyl)indazol-6-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[7-chloro-1-(2-methylpropyl)-3-(morpholin-4-ylmethyl)indazol-6-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[7-chloro-1-(2-methylpropyl)-3-(morpholin-4-ylmethyl)indazol-6-yl]methoxy]phenyl]propanoic acid is CC(C)Cn1nc(CN2CCOCC2)c2ccc(COc3ccc(CCC(=O)O)cc3)c(Cl)c21.
What is the InChIKey of 3-[4-[[7-chloro-1-(2-methylpropyl)-3-(morpholin-4-ylmethyl)indazol-6-yl]methoxy]phenyl]propanoic acid?
The InChIKey is GEVPIVFKOXCPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O4/c1-18(2)15-30-26-22(23(28-30)16-29-11-13-33-14-12-29)9-6-20(25(26)27)17-34-21-7-3-19(4-8-21)5-10-24(31)32/h3-4,6-9,18H,5,10-17H2,1-2H3,(H,31,32).
What are the key properties of 3-[4-[[7-chloro-1-(2-methylpropyl)-3-(morpholin-4-ylmethyl)indazol-6-yl]methoxy]phenyl]propanoic acid?
3-[4-[[7-chloro-1-(2-methylpropyl)-3-(morpholin-4-ylmethyl)indazol-6-yl]methoxy]phenyl]propanoic acid has a molecular weight of 486.01 g/mol, XLogP of 4.77, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[7-chloro-1-(2-methylpropyl)-3-(morpholin-4-ylmethyl)indazol-6-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 163577604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).