3-[5-methoxy-1-[4-[(quinolin-7-ylamino)methyl]phenyl]sulfonylindol-3-yl]propanoic acid

C28H25N3O5S — CID 18449995

IUPAC3-[5-methoxy-1-[4-[(quinolin-7-ylamino)methyl]phenyl]sulfonylindol-3-yl]propanoic acid
SMILESCOc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1ccc(CNc2ccc3cccnc3c2)cc1
InChIInChI=1S/C28H25N3O5S/c1-36-23-9-12-27-25(16-23)21(7-13-28(32)33)18-31(27)37(34,35)24-10-4-19(5-11-24)17-30-22-8-6-20-3-2-14-29-26(20)15-22/h2-6,8-12,14-16,18,30H,7,13,17H2,1H3,(H,32,33)
InChIKeyQDJRHFPFIVEZHT-UHFFFAOYSA-N
MW515.59 g/mol
LogP5.06
Rot. Bonds9

About 3-[5-methoxy-1-[4-[(quinolin-7-ylamino)methyl]phenyl]sulfonylindol-3-yl]propanoic acid

3-[5-methoxy-1-[4-[(quinolin-7-ylamino)methyl]phenyl]sulfonylindol-3-yl]propanoic acid (PubChem CID 18449995) has the molecular formula C28H25N3O5S and a molecular weight of 515.59 g/mol. Its IUPAC name is 3-[5-methoxy-1-[4-[(quinolin-7-ylamino)methyl]phenyl]sulfonylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-methoxy-1-[4-[(quinolin-7-ylamino)methyl]phenyl]sulfonylindol-3-yl]propanoic acid
PubChem CID18449995
Molecular FormulaC28H25N3O5S
Molecular Weight515.59 g/mol
Exact Mass515.15
IUPAC Name3-[5-methoxy-1-[4-[(quinolin-7-ylamino)methyl]phenyl]sulfonylindol-3-yl]propanoic acid
SMILESCOc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1ccc(CNc2ccc3cccnc3c2)cc1
InChIInChI=1S/C28H25N3O5S/c1-36-23-9-12-27-25(16-23)21(7-13-28(32)33)18-31(27)37(34,35)24-10-4-19(5-11-24)17-30-22-8-6-20-3-2-14-29-26(20)15-22/h2-6,8-12,14-16,18,30H,7,13,17H2,1H3,(H,32,33)
InChIKeyQDJRHFPFIVEZHT-UHFFFAOYSA-N
XLogP5.06
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.59
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[5-methoxy-1-[4-[(quinolin-7-ylamino)methyl]phenyl]sulfonylindol-3-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-methoxy-1-[4-[(quinolin-7-ylamino)methyl]phenyl]sulfonylindol-3-yl]propanoic acid?
The IUPAC name of 3-[5-methoxy-1-[4-[(quinolin-7-ylamino)methyl]phenyl]sulfonylindol-3-yl]propanoic acid (CID 18449995) is 3-[5-methoxy-1-[4-[(quinolin-7-ylamino)methyl]phenyl]sulfonylindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-methoxy-1-[4-[(quinolin-7-ylamino)methyl]phenyl]sulfonylindol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-methoxy-1-[4-[(quinolin-7-ylamino)methyl]phenyl]sulfonylindol-3-yl]propanoic acid is COc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1ccc(CNc2ccc3cccnc3c2)cc1.
What is the InChIKey of 3-[5-methoxy-1-[4-[(quinolin-7-ylamino)methyl]phenyl]sulfonylindol-3-yl]propanoic acid?
The InChIKey is QDJRHFPFIVEZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O5S/c1-36-23-9-12-27-25(16-23)21(7-13-28(32)33)18-31(27)37(34,35)24-10-4-19(5-11-24)17-30-22-8-6-20-3-2-14-29-26(20)15-22/h2-6,8-12,14-16,18,30H,7,13,17H2,1H3,(H,32,33).
What are the key properties of 3-[5-methoxy-1-[4-[(quinolin-7-ylamino)methyl]phenyl]sulfonylindol-3-yl]propanoic acid?
3-[5-methoxy-1-[4-[(quinolin-7-ylamino)methyl]phenyl]sulfonylindol-3-yl]propanoic acid has a molecular weight of 515.59 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methoxy-1-[4-[(quinolin-7-ylamino)methyl]phenyl]sulfonylindol-3-yl]propanoic acid is sourced from PubChem (CID 18449995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).