3-[5-methoxy-1-[4-[(quinolin-7-ylamino)methyl]phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid

C28H27N3O5S — CID 70985376

IUPAC3-[5-methoxy-1-[4-[(quinolin-7-ylamino)methyl]phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid
SMILESCOc1ccc2c(c1)C(CCC(=O)O)CN2S(=O)(=O)c1ccc(CNc2ccc3cccnc3c2)cc1
InChIInChI=1S/C28H27N3O5S/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/h2-6,8-12,14-16,21,30H,7,13,17-18H2,1H3,(H,32,33)
InChIKeyIWLAMXNNNLYMRU-UHFFFAOYSA-N
MW517.61 g/mol
LogP5.01
Rot. Bonds9

About 3-[5-methoxy-1-[4-[(quinolin-7-ylamino)methyl]phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid

3-[5-methoxy-1-[4-[(quinolin-7-ylamino)methyl]phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid (PubChem CID 70985376) has the molecular formula C28H27N3O5S and a molecular weight of 517.61 g/mol. Its IUPAC name is 3-[5-methoxy-1-[4-[(quinolin-7-ylamino)methyl]phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-methoxy-1-[4-[(quinolin-7-ylamino)methyl]phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid
PubChem CID70985376
Molecular FormulaC28H27N3O5S
Molecular Weight517.61 g/mol
Exact Mass517.17
IUPAC Name3-[5-methoxy-1-[4-[(quinolin-7-ylamino)methyl]phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid
SMILESCOc1ccc2c(c1)C(CCC(=O)O)CN2S(=O)(=O)c1ccc(CNc2ccc3cccnc3c2)cc1
InChIInChI=1S/C28H27N3O5S/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/h2-6,8-12,14-16,21,30H,7,13,17-18H2,1H3,(H,32,33)
InChIKeyIWLAMXNNNLYMRU-UHFFFAOYSA-N
XLogP5.01
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.61
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-methoxy-1-[4-[(quinolin-7-ylamino)methyl]phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid?
The IUPAC name of 3-[5-methoxy-1-[4-[(quinolin-7-ylamino)methyl]phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid (CID 70985376) is 3-[5-methoxy-1-[4-[(quinolin-7-ylamino)methyl]phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-methoxy-1-[4-[(quinolin-7-ylamino)methyl]phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-methoxy-1-[4-[(quinolin-7-ylamino)methyl]phenyl]sulfonyl-2,3-dihydroindol-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]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid?
The InChIKey is IWLAMXNNNLYMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5S/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/h2-6,8-12,14-16,21,30H,7,13,17-18H2,1H3,(H,32,33).
What are the key properties of 3-[5-methoxy-1-[4-[(quinolin-7-ylamino)methyl]phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid?
3-[5-methoxy-1-[4-[(quinolin-7-ylamino)methyl]phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid has a molecular weight of 517.61 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methoxy-1-[4-[(quinolin-7-ylamino)methyl]phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid is sourced from PubChem (CID 70985376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).