3-[3-[benzenesulfonyl(ethyl)amino]-5-methoxyindol-1-yl]propanoic acid

C20H22N2O5S — CID 70351906

IUPAC3-[3-[benzenesulfonyl(ethyl)amino]-5-methoxyindol-1-yl]propanoic acid
SMILESCCN(c1cn(CCC(=O)O)c2ccc(OC)cc12)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H22N2O5S/c1-3-22(28(25,26)16-7-5-4-6-8-16)19-14-21(12-11-20(23)24)18-10-9-15(27-2)13-17(18)19/h4-10,13-14H,3,11-12H2,1-2H3,(H,23,24)
InChIKeyDBYBBHYCYQWJLP-UHFFFAOYSA-N
MW402.47 g/mol
LogP3.34
Rot. Bonds8

About 3-[3-[benzenesulfonyl(ethyl)amino]-5-methoxyindol-1-yl]propanoic acid

3-[3-[benzenesulfonyl(ethyl)amino]-5-methoxyindol-1-yl]propanoic acid (PubChem CID 70351906) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is 3-[3-[benzenesulfonyl(ethyl)amino]-5-methoxyindol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[benzenesulfonyl(ethyl)amino]-5-methoxyindol-1-yl]propanoic acid
PubChem CID70351906
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name3-[3-[benzenesulfonyl(ethyl)amino]-5-methoxyindol-1-yl]propanoic acid
SMILESCCN(c1cn(CCC(=O)O)c2ccc(OC)cc12)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H22N2O5S/c1-3-22(28(25,26)16-7-5-4-6-8-16)19-14-21(12-11-20(23)24)18-10-9-15(27-2)13-17(18)19/h4-10,13-14H,3,11-12H2,1-2H3,(H,23,24)
InChIKeyDBYBBHYCYQWJLP-UHFFFAOYSA-N
XLogP3.34
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[ethyl-(3-methoxyphenyl)sulfonylamino]propanoic acid
CID 81259042
N-[1-[5-methoxy-1-(2-phenylethyl)indol-3-yl]propan-2-yl]propanamide
CID 10248227
3-[3-[(S)-carboxy-(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-methoxyindol-1-yl]propanoic acid
CID 51717574
4-(3-acetyl-5-methoxyindol-1-yl)butan-2-one
CID 117098652
3-[N-(benzenesulfonyl)-2-methoxyanilino]propanoic acid
CID 50891113
2-[1-(2-aminoethyl)-6-methoxyindol-3-yl]acetic acid
CID 83945216
3-(3-ethyl-5-methoxy-1-methylindol-2-yl)propanoic acid
CID 138718173
3-(3-methyl-5-propan-2-yloxyindol-1-yl)propanoic acid
CID 82500856
methyl 2-[1-(2-aminoethyl)-5-methoxyindol-3-yl]acetate
CID 83948380
N-[2-[5-methoxy-1-(2-phenylethyl)indol-3-yl]ethyl]propanamide
CID 10926166
2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetic acid
CID 92649142
3-(6-methoxy-4-oxoquinazolin-3-yl)propanoic acid
CID 117264158

Frequently Asked Questions

What is the IUPAC name of 3-[3-[benzenesulfonyl(ethyl)amino]-5-methoxyindol-1-yl]propanoic acid?
The IUPAC name of 3-[3-[benzenesulfonyl(ethyl)amino]-5-methoxyindol-1-yl]propanoic acid (CID 70351906) is 3-[3-[benzenesulfonyl(ethyl)amino]-5-methoxyindol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[benzenesulfonyl(ethyl)amino]-5-methoxyindol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[benzenesulfonyl(ethyl)amino]-5-methoxyindol-1-yl]propanoic acid is CCN(c1cn(CCC(=O)O)c2ccc(OC)cc12)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[3-[benzenesulfonyl(ethyl)amino]-5-methoxyindol-1-yl]propanoic acid?
The InChIKey is DBYBBHYCYQWJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-3-22(28(25,26)16-7-5-4-6-8-16)19-14-21(12-11-20(23)24)18-10-9-15(27-2)13-17(18)19/h4-10,13-14H,3,11-12H2,1-2H3,(H,23,24).
What are the key properties of 3-[3-[benzenesulfonyl(ethyl)amino]-5-methoxyindol-1-yl]propanoic acid?
3-[3-[benzenesulfonyl(ethyl)amino]-5-methoxyindol-1-yl]propanoic acid has a molecular weight of 402.47 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[benzenesulfonyl(ethyl)amino]-5-methoxyindol-1-yl]propanoic acid is sourced from PubChem (CID 70351906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).