3-[[4-[3-methyl-1-[5-[4-(4-methylpiperazin-1-yl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid

C33H39N5O3 — CID 155515237

IUPAC3-[[4-[3-methyl-1-[5-[4-(4-methylpiperazin-1-yl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid
SMILESCC(C)CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2cc(-c3ccc(N4CCN(C)CC4)cc3)ccc21
InChIInChI=1S/C33H39N5O3/c1-23(2)20-31(25-4-6-26(7-5-25)33(41)34-15-14-32(39)40)38-30-13-10-27(21-28(30)22-35-38)24-8-11-29(12-9-24)37-18-16-36(3)17-19-37/h4-13,21-23,31H,14-20H2,1-3H3,(H,34,41)(H,39,40)
InChIKeyCXBZJHBWNIPARM-UHFFFAOYSA-N
MW553.71 g/mol
LogP5.30
Rot. Bonds10

About 3-[[4-[3-methyl-1-[5-[4-(4-methylpiperazin-1-yl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid

3-[[4-[3-methyl-1-[5-[4-(4-methylpiperazin-1-yl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid (PubChem CID 155515237) has the molecular formula C33H39N5O3 and a molecular weight of 553.71 g/mol. Its IUPAC name is 3-[[4-[3-methyl-1-[5-[4-(4-methylpiperazin-1-yl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[3-methyl-1-[5-[4-(4-methylpiperazin-1-yl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid
PubChem CID155515237
Molecular FormulaC33H39N5O3
Molecular Weight553.71 g/mol
Exact Mass553.31
IUPAC Name3-[[4-[3-methyl-1-[5-[4-(4-methylpiperazin-1-yl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid
SMILESCC(C)CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2cc(-c3ccc(N4CCN(C)CC4)cc3)ccc21
InChIInChI=1S/C33H39N5O3/c1-23(2)20-31(25-4-6-26(7-5-25)33(41)34-15-14-32(39)40)38-30-13-10-27(21-28(30)22-35-38)24-8-11-29(12-9-24)37-18-16-36(3)17-19-37/h4-13,21-23,31H,14-20H2,1-3H3,(H,34,41)(H,39,40)
InChIKeyCXBZJHBWNIPARM-UHFFFAOYSA-N
XLogP5.30
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.71
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-methyl-1-[5-[4-(4-methylpiperazin-1-yl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[3-methyl-1-[5-[4-(4-methylpiperazin-1-yl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid (CID 155515237) is 3-[[4-[3-methyl-1-[5-[4-(4-methylpiperazin-1-yl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[3-methyl-1-[5-[4-(4-methylpiperazin-1-yl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[3-methyl-1-[5-[4-(4-methylpiperazin-1-yl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid is CC(C)CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2cc(-c3ccc(N4CCN(C)CC4)cc3)ccc21.
What is the InChIKey of 3-[[4-[3-methyl-1-[5-[4-(4-methylpiperazin-1-yl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid?
The InChIKey is CXBZJHBWNIPARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O3/c1-23(2)20-31(25-4-6-26(7-5-25)33(41)34-15-14-32(39)40)38-30-13-10-27(21-28(30)22-35-38)24-8-11-29(12-9-24)37-18-16-36(3)17-19-37/h4-13,21-23,31H,14-20H2,1-3H3,(H,34,41)(H,39,40).
What are the key properties of 3-[[4-[3-methyl-1-[5-[4-(4-methylpiperazin-1-yl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid?
3-[[4-[3-methyl-1-[5-[4-(4-methylpiperazin-1-yl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid has a molecular weight of 553.71 g/mol, XLogP of 5.30, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-methyl-1-[5-[4-(4-methylpiperazin-1-yl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 155515237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).