(E)-3-[6-(2,3-dihydro-1H-inden-2-ylamino)-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride

C17H18ClN3O2 — CID 87637365

IUPAC(E)-3-[6-(2,3-dihydro-1H-inden-2-ylamino)-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride
SMILESCl.O=C(/C=C/c1ccc(NC2Cc3ccccc3C2)nc1)NO
InChIInChI=1S/C17H17N3O2.ClH/c21-17(20-22)8-6-12-5-7-16(18-11-12)19-15-9-13-3-1-2-4-14(13)10-15;/h1-8,11,15,22H,9-10H2,(H,18,19)(H,20,21);1H/b8-6+;
InChIKeyBTLABDCXGBMKJS-WVLIHFOGSA-N
MW331.80 g/mol
LogP2.60
Rot. Bonds4

About (E)-3-[6-(2,3-dihydro-1H-inden-2-ylamino)-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride

(E)-3-[6-(2,3-dihydro-1H-inden-2-ylamino)-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride (PubChem CID 87637365) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is (E)-3-[6-(2,3-dihydro-1H-inden-2-ylamino)-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-3-[6-(2,3-dihydro-1H-inden-2-ylamino)-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride
PubChem CID87637365
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC Name(E)-3-[6-(2,3-dihydro-1H-inden-2-ylamino)-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride
SMILESCl.O=C(/C=C/c1ccc(NC2Cc3ccccc3C2)nc1)NO
InChIInChI=1S/C17H17N3O2.ClH/c21-17(20-22)8-6-12-5-7-16(18-11-12)19-15-9-13-3-1-2-4-14(13)10-15;/h1-8,11,15,22H,9-10H2,(H,18,19)(H,20,21);1H/b8-6+;
InChIKeyBTLABDCXGBMKJS-WVLIHFOGSA-N
XLogP2.60
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (E)-3-[6-(2,3-dihydro-1H-inden-2-ylamino)-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride?
The IUPAC name of (E)-3-[6-(2,3-dihydro-1H-inden-2-ylamino)-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride (CID 87637365) is (E)-3-[6-(2,3-dihydro-1H-inden-2-ylamino)-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-3-[6-(2,3-dihydro-1H-inden-2-ylamino)-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride?
The canonical SMILES for (E)-3-[6-(2,3-dihydro-1H-inden-2-ylamino)-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride is Cl.O=C(/C=C/c1ccc(NC2Cc3ccccc3C2)nc1)NO.
What is the InChIKey of (E)-3-[6-(2,3-dihydro-1H-inden-2-ylamino)-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride?
The InChIKey is BTLABDCXGBMKJS-WVLIHFOGSA-N. The full InChI is InChI=1S/C17H17N3O2.ClH/c21-17(20-22)8-6-12-5-7-16(18-11-12)19-15-9-13-3-1-2-4-14(13)10-15;/h1-8,11,15,22H,9-10H2,(H,18,19)(H,20,21);1H/b8-6+;.
What are the key properties of (E)-3-[6-(2,3-dihydro-1H-inden-2-ylamino)-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride?
(E)-3-[6-(2,3-dihydro-1H-inden-2-ylamino)-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride has a molecular weight of 331.80 g/mol, XLogP of 2.60, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(2,3-dihydro-1H-inden-2-ylamino)-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride is sourced from PubChem (CID 87637365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).