3-[1-[2-(benzotriazol-1-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide

C20H21N5O2 — CID 76838855

IUPAC3-[1-[2-(benzotriazol-1-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
SMILESO=C(C=Cc1ccc2c(c1)CCC2NCCn1nnc2ccccc21)NO
InChIInChI=1S/C20H21N5O2/c26-20(23-27)10-6-14-5-8-16-15(13-14)7-9-17(16)21-11-12-25-19-4-2-1-3-18(19)22-24-25/h1-6,8,10,13,17,21,27H,7,9,11-12H2,(H,23,26)
InChIKeyMSWIRQFNHOIZEC-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.23
Rot. Bonds6

About 3-[1-[2-(benzotriazol-1-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide

3-[1-[2-(benzotriazol-1-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide (PubChem CID 76838855) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 3-[1-[2-(benzotriazol-1-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name3-[1-[2-(benzotriazol-1-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
PubChem CID76838855
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name3-[1-[2-(benzotriazol-1-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
SMILESO=C(C=Cc1ccc2c(c1)CCC2NCCn1nnc2ccccc21)NO
InChIInChI=1S/C20H21N5O2/c26-20(23-27)10-6-14-5-8-16-15(13-14)7-9-17(16)21-11-12-25-19-4-2-1-3-18(19)22-24-25/h1-6,8,10,13,17,21,27H,7,9,11-12H2,(H,23,26)
InChIKeyMSWIRQFNHOIZEC-UHFFFAOYSA-N
XLogP2.23
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(benzotriazol-1-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of 3-[1-[2-(benzotriazol-1-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide (CID 76838855) is 3-[1-[2-(benzotriazol-1-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for 3-[1-[2-(benzotriazol-1-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for 3-[1-[2-(benzotriazol-1-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide is O=C(C=Cc1ccc2c(c1)CCC2NCCn1nnc2ccccc21)NO.
What is the InChIKey of 3-[1-[2-(benzotriazol-1-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
The InChIKey is MSWIRQFNHOIZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c26-20(23-27)10-6-14-5-8-16-15(13-14)7-9-17(16)21-11-12-25-19-4-2-1-3-18(19)22-24-25/h1-6,8,10,13,17,21,27H,7,9,11-12H2,(H,23,26).
What are the key properties of 3-[1-[2-(benzotriazol-1-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
3-[1-[2-(benzotriazol-1-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide has a molecular weight of 363.42 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(benzotriazol-1-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 76838855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).