[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate

C21H19N3O4 — CID 7808222

IUPAC[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESN#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)CCC3)cc1
InChIInChI=1S/C21H19N3O4/c22-11-10-19(25)23-17-7-5-15(6-8-17)21(27)28-13-20(26)24-18-9-4-14-2-1-3-16(14)12-18/h4-9,12H,1-3,10,13H2,(H,23,25)(H,24,26)
InChIKeyHMRJJQRDJCNJAS-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.82
Rot. Bonds6

About [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate

[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate (PubChem CID 7808222) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
PubChem CID7808222
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESN#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)CCC3)cc1
InChIInChI=1S/C21H19N3O4/c22-11-10-19(25)23-17-7-5-15(6-8-17)21(27)28-13-20(26)24-18-9-4-14-2-1-3-16(14)12-18/h4-9,12H,1-3,10,13H2,(H,23,25)(H,24,26)
InChIKeyHMRJJQRDJCNJAS-UHFFFAOYSA-N
XLogP2.82
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate with MolForge

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Related Compounds

[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-(4-methoxycarbonylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808357
[2-(4-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010553
[2-(4-cyanoanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2548822
[2-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 30308632
[2-(4-methoxyanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010530
[2-(4-fluoroanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706173
[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] pyridine-3-carboxylate
CID 9413832
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010507

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The IUPAC name of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate (CID 7808222) is [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate.
What is the SMILES notation for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The canonical SMILES for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate is N#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)CCC3)cc1.
What is the InChIKey of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The InChIKey is HMRJJQRDJCNJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c22-11-10-19(25)23-17-7-5-15(6-8-17)21(27)28-13-20(26)24-18-9-4-14-2-1-3-16(14)12-18/h4-9,12H,1-3,10,13H2,(H,23,25)(H,24,26).
What are the key properties of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate has a molecular weight of 377.40 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate is sourced from PubChem (CID 7808222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).