4-(1-acetylindol-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid

C27H30N2O9S — CID 4590469

About 4-(1-acetylindol-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid

4-(1-acetylindol-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 4590469) has the molecular formula C27H30N2O9S and a molecular weight of 558.61 g/mol. Its IUPAC name is 4-(1-acetylindol-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

• Compound Name: 4-(1-acetylindol-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 4590469
• Molecular Formula: C27H30N2O9S
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.17
• IUPAC Name: 4-(1-acetylindol-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES: COc1ccc(S(=O)(=O)N(CCO)CCOC2CC(c3cn(C(C)=O)c4ccccc34)C=C(C(=O)O)O2)cc1
• InChI: InChI=1S/C27H30N2O9S/c1-18(31)29-17-23(22-5-3-4-6-24(22)29)19-15-25(27(32)33)38-26(16-19)37-14-12-28(11-13-30)39(34,35)21-9-7-20(36-2)8-10-21/h3-10,15,17,19,26,30H,11-14,16H2,1-2H3,(H,32,33)
• InChIKey: OMRPPEBJBRJTHX-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 144.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-(1-acetylindol-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid?

The IUPAC name of 4-(1-acetylindol-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 4590469) is 4-(1-acetylindol-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid.

What is the SMILES notation for 4-(1-acetylindol-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid?

The canonical SMILES for 4-(1-acetylindol-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid is COc1ccc(S(=O)(=O)N(CCO)CCOC2CC(c3cn(C(C)=O)c4ccccc34)C=C(C(=O)O)O2)cc1.

What is the InChIKey of 4-(1-acetylindol-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid?

The InChIKey is OMRPPEBJBRJTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O9S/c1-18(31)29-17-23(22-5-3-4-6-24(22)29)19-15-25(27(32)33)38-26(16-19)37-14-12-28(11-13-30)39(34,35)21-9-7-20(36-2)8-10-21/h3-10,15,17,19,26,30H,11-14,16H2,1-2H3,(H,32,33).

What are the key properties of 4-(1-acetylindol-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid?

4-(1-acetylindol-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 558.61 g/mol, XLogP of 2.81, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-acetylindol-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 4590469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).