[2-(1H-indol-3-yl)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate

C23H24N2O5S — CID 2161142

IUPAC[2-(1H-indol-3-yl)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
SMILESO=C(OCC(=O)c1c[nH]c2ccccc12)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C23H24N2O5S/c26-22(20-15-24-21-11-4-3-10-19(20)21)16-30-23(27)17-8-7-9-18(14-17)31(28,29)25-12-5-1-2-6-13-25/h3-4,7-11,14-15,24H,1-2,5-6,12-13,16H2
InChIKeyNSUBLHBGKFKWSX-UHFFFAOYSA-N
MW440.52 g/mol
LogP3.77
Rot. Bonds6

About [2-(1H-indol-3-yl)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate

[2-(1H-indol-3-yl)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate (PubChem CID 2161142) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
PubChem CID2161142
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Name[2-(1H-indol-3-yl)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
SMILESO=C(OCC(=O)c1c[nH]c2ccccc12)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C23H24N2O5S/c26-22(20-15-24-21-11-4-3-10-19(20)21)16-30-23(27)17-8-7-9-18(14-17)31(28,29)25-12-5-1-2-6-13-25/h3-4,7-11,14-15,24H,1-2,5-6,12-13,16H2
InChIKeyNSUBLHBGKFKWSX-UHFFFAOYSA-N
XLogP3.77
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate (CID 2161142) is [2-(1H-indol-3-yl)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate is O=C(OCC(=O)c1c[nH]c2ccccc12)c1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate?
The InChIKey is NSUBLHBGKFKWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5S/c26-22(20-15-24-21-11-4-3-10-19(20)21)16-30-23(27)17-8-7-9-18(14-17)31(28,29)25-12-5-1-2-6-13-25/h3-4,7-11,14-15,24H,1-2,5-6,12-13,16H2.
What are the key properties of [2-(1H-indol-3-yl)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate?
[2-(1H-indol-3-yl)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate has a molecular weight of 440.52 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-yl)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate is sourced from PubChem (CID 2161142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).