[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate

C21H24N2O6S — CID 46659743

IUPAC[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
SMILESCC(OC(=O)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C21H24N2O6S/c1-14(20(24)17-6-5-15-3-2-4-16(15)11-17)29-21(25)19-12-18(13-22-19)30(26,27)23-7-9-28-10-8-23/h5-6,11-14,22H,2-4,7-10H2,1H3
InChIKeyBFGRDEQAWZAPNJ-UHFFFAOYSA-N
MW432.50 g/mol
LogP1.95
Rot. Bonds6

About [1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate

[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate (PubChem CID 46659743) has the molecular formula C21H24N2O6S and a molecular weight of 432.50 g/mol. Its IUPAC name is [1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
PubChem CID46659743
Molecular FormulaC21H24N2O6S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC Name[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
SMILESCC(OC(=O)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C21H24N2O6S/c1-14(20(24)17-6-5-15-3-2-4-16(15)11-17)29-21(25)19-12-18(13-22-19)30(26,27)23-7-9-28-10-8-23/h5-6,11-14,22H,2-4,7-10H2,1H3
InChIKeyBFGRDEQAWZAPNJ-UHFFFAOYSA-N
XLogP1.95
TPSA105.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
CID 55427544
3-[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]-6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-one
CID 27060042
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate
CID 7466260
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate
CID 29461538
N-butan-2-yl-N-methyl-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 47092131
[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate
CID 18092471
(2,4-dimethylphenyl) 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
CID 51230938
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 7170377
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate
CID 7849248
4-morpholin-4-ylsulfonyl-N-(4-propan-2-yloxyphenyl)-1H-pyrrole-2-carboxamide
CID 55748899
[(2R)-1-oxo-1-phenylpropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 40613858
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666637

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate (CID 46659743) is [1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate is CC(OC(=O)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1)C(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of [1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate?
The InChIKey is BFGRDEQAWZAPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6S/c1-14(20(24)17-6-5-15-3-2-4-16(15)11-17)29-21(25)19-12-18(13-22-19)30(26,27)23-7-9-28-10-8-23/h5-6,11-14,22H,2-4,7-10H2,1H3.
What are the key properties of [1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate?
[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate has a molecular weight of 432.50 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 46659743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).