[1-(azepan-1-yl)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate

C25H30N2O5S — CID 46625677

IUPAC[1-(azepan-1-yl)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
SMILESCC(OC(=O)c1cccc(S(=O)(=O)N2c3ccccc3CC2C)c1)C(=O)N1CCCCCC1
InChIInChI=1S/C25H30N2O5S/c1-18-16-20-10-5-6-13-23(20)27(18)33(30,31)22-12-9-11-21(17-22)25(29)32-19(2)24(28)26-14-7-3-4-8-15-26/h5-6,9-13,17-19H,3-4,7-8,14-16H2,1-2H3
InChIKeyCFWXYUSOZUEWAN-UHFFFAOYSA-N
MW470.59 g/mol
LogP3.77
Rot. Bonds5

About [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate

[1-(azepan-1-yl)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate (PubChem CID 46625677) has the molecular formula C25H30N2O5S and a molecular weight of 470.59 g/mol. Its IUPAC name is [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate.

Molecular Properties

Compound Name[1-(azepan-1-yl)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
PubChem CID46625677
Molecular FormulaC25H30N2O5S
Molecular Weight470.59 g/mol
Exact Mass470.19
IUPAC Name[1-(azepan-1-yl)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
SMILESCC(OC(=O)c1cccc(S(=O)(=O)N2c3ccccc3CC2C)c1)C(=O)N1CCCCCC1
InChIInChI=1S/C25H30N2O5S/c1-18-16-20-10-5-6-13-23(20)27(18)33(30,31)22-12-9-11-21(17-22)25(29)32-19(2)24(28)26-14-7-3-4-8-15-26/h5-6,9-13,17-19H,3-4,7-8,14-16H2,1-2H3
InChIKeyCFWXYUSOZUEWAN-UHFFFAOYSA-N
XLogP3.77
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.59
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

azocan-1-yl-[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]phenyl]methanone
CID 55332107
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CID 2638069
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
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CID 46626026
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 42968607
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 46544610
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
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[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
CID 7981244
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 98295833
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666790
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
CID 7981246
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 2551038

Frequently Asked Questions

What is the IUPAC name of [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate?
The IUPAC name of [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate (CID 46625677) is [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate.
What is the SMILES notation for [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate?
The canonical SMILES for [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate is CC(OC(=O)c1cccc(S(=O)(=O)N2c3ccccc3CC2C)c1)C(=O)N1CCCCCC1.
What is the InChIKey of [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate?
The InChIKey is CFWXYUSOZUEWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5S/c1-18-16-20-10-5-6-13-23(20)27(18)33(30,31)22-12-9-11-21(17-22)25(29)32-19(2)24(28)26-14-7-3-4-8-15-26/h5-6,9-13,17-19H,3-4,7-8,14-16H2,1-2H3.
What are the key properties of [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate?
[1-(azepan-1-yl)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate has a molecular weight of 470.59 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate is sourced from PubChem (CID 46625677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).