3-[2-chloro-5-(1-methylindazol-5-yl)-4-(2-methylpropylamino)phenyl]propanoic acid

C21H24ClN3O2 — CID 66877832

IUPAC3-[2-chloro-5-(1-methylindazol-5-yl)-4-(2-methylpropylamino)phenyl]propanoic acid
SMILESCC(C)CNc1cc(Cl)c(CCC(=O)O)cc1-c1ccc2c(cnn2C)c1
InChIInChI=1S/C21H24ClN3O2/c1-13(2)11-23-19-10-18(22)15(5-7-21(26)27)9-17(19)14-4-6-20-16(8-14)12-24-25(20)3/h4,6,8-10,12-13,23H,5,7,11H2,1-3H3,(H,26,27)
InChIKeySZVUNVDNNVDMRP-UHFFFAOYSA-N
MW385.90 g/mol
LogP4.98
Rot. Bonds7

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

3-[2-chloro-5-(1-methylindazol-5-yl)-4-(2-methylpropylamino)phenyl]propanoic acid (PubChem CID 66877832) has the molecular formula C21H24ClN3O2 and a molecular weight of 385.90 g/mol. Its IUPAC name is 3-[2-chloro-5-(1-methylindazol-5-yl)-4-(2-methylpropylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-chloro-5-(1-methylindazol-5-yl)-4-(2-methylpropylamino)phenyl]propanoic acid
PubChem CID66877832
Molecular FormulaC21H24ClN3O2
Molecular Weight385.90 g/mol
Exact Mass385.16
IUPAC Name3-[2-chloro-5-(1-methylindazol-5-yl)-4-(2-methylpropylamino)phenyl]propanoic acid
SMILESCC(C)CNc1cc(Cl)c(CCC(=O)O)cc1-c1ccc2c(cnn2C)c1
InChIInChI=1S/C21H24ClN3O2/c1-13(2)11-23-19-10-18(22)15(5-7-21(26)27)9-17(19)14-4-6-20-16(8-14)12-24-25(20)3/h4,6,8-10,12-13,23H,5,7,11H2,1-3H3,(H,26,27)
InChIKeySZVUNVDNNVDMRP-UHFFFAOYSA-N
XLogP4.98
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(1-methylindazol-5-yl)-4-(2-methylpropylamino)phenyl]propanoic acid?
The IUPAC name of 3-[2-chloro-5-(1-methylindazol-5-yl)-4-(2-methylpropylamino)phenyl]propanoic acid (CID 66877832) is 3-[2-chloro-5-(1-methylindazol-5-yl)-4-(2-methylpropylamino)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-chloro-5-(1-methylindazol-5-yl)-4-(2-methylpropylamino)phenyl]propanoic acid?
The canonical SMILES for 3-[2-chloro-5-(1-methylindazol-5-yl)-4-(2-methylpropylamino)phenyl]propanoic acid is CC(C)CNc1cc(Cl)c(CCC(=O)O)cc1-c1ccc2c(cnn2C)c1.
What is the InChIKey of 3-[2-chloro-5-(1-methylindazol-5-yl)-4-(2-methylpropylamino)phenyl]propanoic acid?
The InChIKey is SZVUNVDNNVDMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O2/c1-13(2)11-23-19-10-18(22)15(5-7-21(26)27)9-17(19)14-4-6-20-16(8-14)12-24-25(20)3/h4,6,8-10,12-13,23H,5,7,11H2,1-3H3,(H,26,27).
What are the key properties of 3-[2-chloro-5-(1-methylindazol-5-yl)-4-(2-methylpropylamino)phenyl]propanoic acid?
3-[2-chloro-5-(1-methylindazol-5-yl)-4-(2-methylpropylamino)phenyl]propanoic acid has a molecular weight of 385.90 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-(1-methylindazol-5-yl)-4-(2-methylpropylamino)phenyl]propanoic acid is sourced from PubChem (CID 66877832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).