1-(1,4-oxazepan-4-ylsulfonyl)-2,3-dihydroindole-6-carboxylic acid

C14H18N2O5S — CID 146077431

IUPAC1-(1,4-oxazepan-4-ylsulfonyl)-2,3-dihydroindole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)N(S(=O)(=O)N1CCCOCC1)CC2
InChIInChI=1S/C14H18N2O5S/c17-14(18)12-3-2-11-4-6-16(13(11)10-12)22(19,20)15-5-1-8-21-9-7-15/h2-3,10H,1,4-9H2,(H,17,18)
InChIKeyKUODPXGZXNFKOX-UHFFFAOYSA-N
MW326.37 g/mol
LogP0.71
Rot. Bonds3

About 1-(1,4-oxazepan-4-ylsulfonyl)-2,3-dihydroindole-6-carboxylic acid

1-(1,4-oxazepan-4-ylsulfonyl)-2,3-dihydroindole-6-carboxylic acid (PubChem CID 146077431) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is 1-(1,4-oxazepan-4-ylsulfonyl)-2,3-dihydroindole-6-carboxylic acid.

Molecular Properties

Compound Name1-(1,4-oxazepan-4-ylsulfonyl)-2,3-dihydroindole-6-carboxylic acid
PubChem CID146077431
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Name1-(1,4-oxazepan-4-ylsulfonyl)-2,3-dihydroindole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)N(S(=O)(=O)N1CCCOCC1)CC2
InChIInChI=1S/C14H18N2O5S/c17-14(18)12-3-2-11-4-6-16(13(11)10-12)22(19,20)15-5-1-8-21-9-7-15/h2-3,10H,1,4-9H2,(H,17,18)
InChIKeyKUODPXGZXNFKOX-UHFFFAOYSA-N
XLogP0.71
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclopropylsulfonyl-2,3-dihydroindole-6-carboxylic acid
CID 113382377
1-(methylsulfamoyl)-2,3-dihydroindole-6-carboxylic acid
CID 114807060
1-propylsulfonyl-2,3-dihydroindole-6-carboxylic acid
CID 113382378
1-(oxan-4-ylsulfonyl)-2,3-dihydroindole-6-carboxamide
CID 176666413
1-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole
CID 110705798
1-(2-cyclobutylpyrazol-3-yl)sulfonyl-2,3-dihydroindole-6-carboxylic acid
CID 146133509
2,3-dihydroindol-1-yl-(1-morpholin-4-ylsulfonylpiperidin-3-yl)methanone
CID 22552708
1-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]-2,3-dihydroindole-6-carboxylic acid
CID 154784937
1-methylsulfonyl-2,3-dihydroindole-6-carboxamide;2,2,2-trifluoroacetic acid
CID 162309885
4-amino-3-morpholin-4-ylsulfonylbenzoic acid
CID 89358468
3-fluoro-4-(morpholin-4-ylsulfonylamino)benzoic acid
CID 63189853
1-acetyl-2,3-dihydroindole-6-carboxylic acid
CID 82609550

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-oxazepan-4-ylsulfonyl)-2,3-dihydroindole-6-carboxylic acid?
The IUPAC name of 1-(1,4-oxazepan-4-ylsulfonyl)-2,3-dihydroindole-6-carboxylic acid (CID 146077431) is 1-(1,4-oxazepan-4-ylsulfonyl)-2,3-dihydroindole-6-carboxylic acid.
What is the SMILES notation for 1-(1,4-oxazepan-4-ylsulfonyl)-2,3-dihydroindole-6-carboxylic acid?
The canonical SMILES for 1-(1,4-oxazepan-4-ylsulfonyl)-2,3-dihydroindole-6-carboxylic acid is O=C(O)c1ccc2c(c1)N(S(=O)(=O)N1CCCOCC1)CC2.
What is the InChIKey of 1-(1,4-oxazepan-4-ylsulfonyl)-2,3-dihydroindole-6-carboxylic acid?
The InChIKey is KUODPXGZXNFKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5S/c17-14(18)12-3-2-11-4-6-16(13(11)10-12)22(19,20)15-5-1-8-21-9-7-15/h2-3,10H,1,4-9H2,(H,17,18).
What are the key properties of 1-(1,4-oxazepan-4-ylsulfonyl)-2,3-dihydroindole-6-carboxylic acid?
1-(1,4-oxazepan-4-ylsulfonyl)-2,3-dihydroindole-6-carboxylic acid has a molecular weight of 326.37 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-oxazepan-4-ylsulfonyl)-2,3-dihydroindole-6-carboxylic acid is sourced from PubChem (CID 146077431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).