[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-pyrrol-1-ylbenzoate

C22H20N2O3 — CID 18276004

IUPAC[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-pyrrol-1-ylbenzoate
SMILESO=C(COC(=O)c1cccc(-n2cccc2)c1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C22H20N2O3/c25-21(23-19-10-9-16-5-3-6-17(16)13-19)15-27-22(26)18-7-4-8-20(14-18)24-11-1-2-12-24/h1-2,4,7-14H,3,5-6,15H2,(H,23,25)
InChIKeyXORRVTAAESBASP-UHFFFAOYSA-N
MW360.41 g/mol
LogP3.76
Rot. Bonds5

About [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-pyrrol-1-ylbenzoate

[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-pyrrol-1-ylbenzoate (PubChem CID 18276004) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-pyrrol-1-ylbenzoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-pyrrol-1-ylbenzoate
PubChem CID18276004
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Name[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-pyrrol-1-ylbenzoate
SMILESO=C(COC(=O)c1cccc(-n2cccc2)c1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C22H20N2O3/c25-21(23-19-10-9-16-5-3-6-17(16)13-19)15-27-22(26)18-7-4-8-20(14-18)24-11-1-2-12-24/h1-2,4,7-14H,3,5-6,15H2,(H,23,25)
InChIKeyXORRVTAAESBASP-UHFFFAOYSA-N
XLogP3.76
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 18081812
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] pyridine-3-carboxylate
CID 9413832
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-methylbenzoate
CID 2640652
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-ethylbenzoate
CID 7775505
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-methoxybenzoate
CID 2640532
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-(propylsulfamoyl)benzoate
CID 7536863
[2-(4-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010553
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808222
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2668636
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2,3-dimethylbenzoate
CID 7968232
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 16509397
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 8876083

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-pyrrol-1-ylbenzoate?
The IUPAC name of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-pyrrol-1-ylbenzoate (CID 18276004) is [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-pyrrol-1-ylbenzoate.
What is the SMILES notation for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-pyrrol-1-ylbenzoate?
The canonical SMILES for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-pyrrol-1-ylbenzoate is O=C(COC(=O)c1cccc(-n2cccc2)c1)Nc1ccc2c(c1)CCC2.
What is the InChIKey of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-pyrrol-1-ylbenzoate?
The InChIKey is XORRVTAAESBASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3/c25-21(23-19-10-9-16-5-3-6-17(16)13-19)15-27-22(26)18-7-4-8-20(14-18)24-11-1-2-12-24/h1-2,4,7-14H,3,5-6,15H2,(H,23,25).
What are the key properties of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-pyrrol-1-ylbenzoate?
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-pyrrol-1-ylbenzoate has a molecular weight of 360.41 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-pyrrol-1-ylbenzoate is sourced from PubChem (CID 18276004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).