[(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate

C26H27NO4 — CID 7224460

IUPAC[(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
SMILESCc1cc(C(=O)[C@@H](C)OC(=O)COc2ccc3c(c2)CCC3)c(C)n1-c1ccccc1
InChIInChI=1S/C26H27NO4/c1-17-14-24(18(2)27(17)22-10-5-4-6-11-22)26(29)19(3)31-25(28)16-30-23-13-12-20-8-7-9-21(20)15-23/h4-6,10-15,19H,7-9,16H2,1-3H3/t19-/m1/s1
InChIKeyKJAMNJBSPZKGGT-LJQANCHMSA-N
MW417.51 g/mol
LogP4.78
Rot. Bonds7

About [(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate

[(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate (PubChem CID 7224460) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is [(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate.

Molecular Properties

Compound Name[(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
PubChem CID7224460
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Name[(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
SMILESCc1cc(C(=O)[C@@H](C)OC(=O)COc2ccc3c(c2)CCC3)c(C)n1-c1ccccc1
InChIInChI=1S/C26H27NO4/c1-17-14-24(18(2)27(17)22-10-5-4-6-11-22)26(29)19(3)31-25(28)16-30-23-13-12-20-8-7-9-21(20)15-23/h4-6,10-15,19H,7-9,16H2,1-3H3/t19-/m1/s1
InChIKeyKJAMNJBSPZKGGT-LJQANCHMSA-N
XLogP4.78
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7890706
[(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7866458
[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 7234951
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 7234952
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 7578295
(2-amino-2-oxo-1-phenylethyl) 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 16592345
[1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 3884640
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 7578479
methyl 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 43082820
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 7234990
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-ethoxyphenoxy)ethanone
CID 110656317
[1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] pyrazine-2-carboxylate
CID 24980297

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate?
The IUPAC name of [(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate (CID 7224460) is [(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate.
What is the SMILES notation for [(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate?
The canonical SMILES for [(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate is Cc1cc(C(=O)[C@@H](C)OC(=O)COc2ccc3c(c2)CCC3)c(C)n1-c1ccccc1.
What is the InChIKey of [(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate?
The InChIKey is KJAMNJBSPZKGGT-LJQANCHMSA-N. The full InChI is InChI=1S/C26H27NO4/c1-17-14-24(18(2)27(17)22-10-5-4-6-11-22)26(29)19(3)31-25(28)16-30-23-13-12-20-8-7-9-21(20)15-23/h4-6,10-15,19H,7-9,16H2,1-3H3/t19-/m1/s1.
What are the key properties of [(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate?
[(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate has a molecular weight of 417.51 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate is sourced from PubChem (CID 7224460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).