[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate

C26H31N3O5S — CID 4874930

IUPAC[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
SMILESO=C(COC(=O)CCCc1c[nH]c2ccccc12)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C26H31N3O5S/c30-25(19-34-26(31)14-7-9-20-18-27-24-13-4-3-12-23(20)24)28-21-10-8-11-22(17-21)35(32,33)29-15-5-1-2-6-16-29/h3-4,8,10-13,17-18,27H,1-2,5-7,9,14-16,19H2,(H,28,30)
InChIKeyIDXOZPVDGTYFGG-UHFFFAOYSA-N
MW497.62 g/mol
LogP4.24
Rot. Bonds9

About [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate

[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate (PubChem CID 4874930) has the molecular formula C26H31N3O5S and a molecular weight of 497.62 g/mol. Its IUPAC name is [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate.

Molecular Properties

Compound Name[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
PubChem CID4874930
Molecular FormulaC26H31N3O5S
Molecular Weight497.62 g/mol
Exact Mass497.20
IUPAC Name[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
SMILESO=C(COC(=O)CCCc1c[nH]c2ccccc12)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C26H31N3O5S/c30-25(19-34-26(31)14-7-9-20-18-27-24-13-4-3-12-23(20)24)28-21-10-8-11-22(17-21)35(32,33)29-15-5-1-2-6-16-29/h3-4,8,10-13,17-18,27H,1-2,5-7,9,14-16,19H2,(H,28,30)
InChIKeyIDXOZPVDGTYFGG-UHFFFAOYSA-N
XLogP4.24
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1H-indol-3-yl)-N-(3-piperidin-1-ylsulfonylphenyl)butanamide
CID 7926214
[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-phenylpropanoate
CID 7654688
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 7662689
[2-(2,6-dichloroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 4175915
[2-(2,3-dichloroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 2434282
[2-(4-bromoanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 2346960
2-[(4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 26888667
[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate
CID 4831106
3-(1H-indol-3-yl)-N-(3-sulfamoylphenyl)propanamide
CID 26580490
[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-cyclohexylacetate
CID 35776383
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-phenylacetamide
CID 4785250
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(1H-indol-3-yl)propanamide
CID 27672602

Frequently Asked Questions

What is the IUPAC name of [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate?
The IUPAC name of [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate (CID 4874930) is [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate.
What is the SMILES notation for [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate?
The canonical SMILES for [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate is O=C(COC(=O)CCCc1c[nH]c2ccccc12)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate?
The InChIKey is IDXOZPVDGTYFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5S/c30-25(19-34-26(31)14-7-9-20-18-27-24-13-4-3-12-23(20)24)28-21-10-8-11-22(17-21)35(32,33)29-15-5-1-2-6-16-29/h3-4,8,10-13,17-18,27H,1-2,5-7,9,14-16,19H2,(H,28,30).
What are the key properties of [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate?
[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate has a molecular weight of 497.62 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate is sourced from PubChem (CID 4874930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).