3-[1-[4-[[4-(aminomethyl)phenyl]methoxy]phenyl]sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid

C26H28N2O6S — CID 70985443

IUPAC3-[1-[4-[[4-(aminomethyl)phenyl]methoxy]phenyl]sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid
SMILESCOc1ccc2c(c1)C(CCC(=O)O)CN2S(=O)(=O)c1ccc(OCc2ccc(CN)cc2)cc1
InChIInChI=1S/C26H28N2O6S/c1-33-22-9-12-25-24(14-22)20(6-13-26(29)30)16-28(25)35(31,32)23-10-7-21(8-11-23)34-17-19-4-2-18(15-27)3-5-19/h2-5,7-12,14,20H,6,13,15-17,27H2,1H3,(H,29,30)
InChIKeyCYWWVEFHOKVHGJ-UHFFFAOYSA-N
MW496.59 g/mol
LogP3.89
Rot. Bonds10

About 3-[1-[4-[[4-(aminomethyl)phenyl]methoxy]phenyl]sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid

3-[1-[4-[[4-(aminomethyl)phenyl]methoxy]phenyl]sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid (PubChem CID 70985443) has the molecular formula C26H28N2O6S and a molecular weight of 496.59 g/mol. Its IUPAC name is 3-[1-[4-[[4-(aminomethyl)phenyl]methoxy]phenyl]sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[4-[[4-(aminomethyl)phenyl]methoxy]phenyl]sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid
PubChem CID70985443
Molecular FormulaC26H28N2O6S
Molecular Weight496.59 g/mol
Exact Mass496.17
IUPAC Name3-[1-[4-[[4-(aminomethyl)phenyl]methoxy]phenyl]sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid
SMILESCOc1ccc2c(c1)C(CCC(=O)O)CN2S(=O)(=O)c1ccc(OCc2ccc(CN)cc2)cc1
InChIInChI=1S/C26H28N2O6S/c1-33-22-9-12-25-24(14-22)20(6-13-26(29)30)16-28(25)35(31,32)23-10-7-21(8-11-23)34-17-19-4-2-18(15-27)3-5-19/h2-5,7-12,14,20H,6,13,15-17,27H2,1H3,(H,29,30)
InChIKeyCYWWVEFHOKVHGJ-UHFFFAOYSA-N
XLogP3.89
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[[4-(aminomethyl)phenyl]methoxy]phenyl]sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid?
The IUPAC name of 3-[1-[4-[[4-(aminomethyl)phenyl]methoxy]phenyl]sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid (CID 70985443) is 3-[1-[4-[[4-(aminomethyl)phenyl]methoxy]phenyl]sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[4-[[4-(aminomethyl)phenyl]methoxy]phenyl]sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[4-[[4-(aminomethyl)phenyl]methoxy]phenyl]sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid is COc1ccc2c(c1)C(CCC(=O)O)CN2S(=O)(=O)c1ccc(OCc2ccc(CN)cc2)cc1.
What is the InChIKey of 3-[1-[4-[[4-(aminomethyl)phenyl]methoxy]phenyl]sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid?
The InChIKey is CYWWVEFHOKVHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6S/c1-33-22-9-12-25-24(14-22)20(6-13-26(29)30)16-28(25)35(31,32)23-10-7-21(8-11-23)34-17-19-4-2-18(15-27)3-5-19/h2-5,7-12,14,20H,6,13,15-17,27H2,1H3,(H,29,30).
What are the key properties of 3-[1-[4-[[4-(aminomethyl)phenyl]methoxy]phenyl]sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid?
3-[1-[4-[[4-(aminomethyl)phenyl]methoxy]phenyl]sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid has a molecular weight of 496.59 g/mol, XLogP of 3.89, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[[4-(aminomethyl)phenyl]methoxy]phenyl]sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid is sourced from PubChem (CID 70985443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).