2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid;ethane

C35H40N2O5S — CID 153350175

IUPAC2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid;ethane
SMILESCC.CC.Cc1ccc(S(=O)(=O)n2ccc3cc(COc4ccccc4CC(=O)O)cc(-c4cccc(CN)c4)c32)cc1
InChIInChI=1S/C31H28N2O5S.2C2H6/c1-21-9-11-27(12-10-21)39(36,37)33-14-13-26-16-23(20-38-29-8-3-2-6-25(29)18-30(34)35)17-28(31(26)33)24-7-4-5-22(15-24)19-32;2*1-2/h2-17H,18-20,32H2,1H3,(H,34,35);2*1-2H3
InChIKeyPUWKWAZRZPWZCS-UHFFFAOYSA-N
MW600.78 g/mol
LogP7.57
Rot. Bonds9

About 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid;ethane

2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid;ethane (PubChem CID 153350175) has the molecular formula C35H40N2O5S and a molecular weight of 600.78 g/mol. Its IUPAC name is 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid;ethane.

Molecular Properties

Compound Name2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid;ethane
PubChem CID153350175
Molecular FormulaC35H40N2O5S
Molecular Weight600.78 g/mol
Exact Mass600.27
IUPAC Name2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid;ethane
SMILESCC.CC.Cc1ccc(S(=O)(=O)n2ccc3cc(COc4ccccc4CC(=O)O)cc(-c4cccc(CN)c4)c32)cc1
InChIInChI=1S/C31H28N2O5S.2C2H6/c1-21-9-11-27(12-10-21)39(36,37)33-14-13-26-16-23(20-38-29-8-3-2-6-25(29)18-30(34)35)17-28(31(26)33)24-7-4-5-22(15-24)19-32;2*1-2/h2-17H,18-20,32H2,1H3,(H,34,35);2*1-2H3
InChIKeyPUWKWAZRZPWZCS-UHFFFAOYSA-N
XLogP7.57
TPSA111.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.78
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid;ethane with MolForge

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Related Compounds

N-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}-5-methyl-D-tryptophan
CID 42627769
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(R)-3-(1H-Indol-3-yl)-2-(4-phenoxy-benzenesulfonylamino)-propionic acid
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(R)-3-(1H-Indol-3-yl)-2-(4''-methoxy-biphenyl-4-sulfonylamino)-propionic acid
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2-(4-But-2-ynyloxy-benzenesulfonylamino)-3-[1-(4-methoxy-benzyl)-5-methyl-1H-indol-3-YL]-propionic acid
CID 11497618
2-(4-But-2-ynyloxy-benzenesulfonylamino)-3-(5-benzyloxy-1H-indol-3-YL)-propionic acid
CID 11533683
D-2-(4-(but-2-ynyloxy)phenylsulfonamido)-3-(1-(4-methoxybenzyl)-1H-indol-3-yl)propanoic acid
CID 11599024
D-3-(1-(biphenyl-2-ylmethyl)-1H-indol-3-yl)-2-(4-(but-2-ynyloxy)phenylsulfonamido)propanoic acid
CID 11613968
2-(4-But-2-ynyloxy-benzenesulfonylamino)-3-(5-methyl-1H-indol-3-YL)-propionic acid
CID 11676244
D-3-(1-(4-(allyloxy)benzyl)-1H-indol-3-yl)-2-(4-(but-2-ynyloxy)phenylsulfonamido)propanoic acid
CID 44592563
(2R)-3-(1H-indol-3-yl)-2-[[4-(3-methoxyphenyl)phenyl]sulfonylamino]propanoic acid
CID 10837261
(2R)-3-(1H-indol-3-yl)-2-[[4-(4-methoxyphenoxy)phenyl]sulfonylamino]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid;ethane?
The IUPAC name of 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid;ethane (CID 153350175) is 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid;ethane.
What is the SMILES notation for 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid;ethane?
The canonical SMILES for 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid;ethane is CC.CC.Cc1ccc(S(=O)(=O)n2ccc3cc(COc4ccccc4CC(=O)O)cc(-c4cccc(CN)c4)c32)cc1.
What is the InChIKey of 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid;ethane?
The InChIKey is PUWKWAZRZPWZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O5S.2C2H6/c1-21-9-11-27(12-10-21)39(36,37)33-14-13-26-16-23(20-38-29-8-3-2-6-25(29)18-30(34)35)17-28(31(26)33)24-7-4-5-22(15-24)19-32;2*1-2/h2-17H,18-20,32H2,1H3,(H,34,35);2*1-2H3.
What are the key properties of 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid;ethane?
2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid;ethane has a molecular weight of 600.78 g/mol, XLogP of 7.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[7-[3-(aminomethyl)phenyl]-1-(4-methylphenyl)sulfonylindol-5-yl]methoxy]phenyl]acetic acid;ethane is sourced from PubChem (CID 153350175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).