(E)-N-hydroxy-3-[1-[2-hydroxyethyl-[2-(4-phenyltriazol-1-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide

C24H27N5O3 — CID 58614151

IUPAC(E)-N-hydroxy-3-[1-[2-hydroxyethyl-[2-(4-phenyltriazol-1-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)CCC2N(CCO)CCn1cc(-c2ccccc2)nn1)NO
InChIInChI=1S/C24H27N5O3/c30-15-14-28(12-13-29-17-22(25-27-29)19-4-2-1-3-5-19)23-10-8-20-16-18(6-9-21(20)23)7-11-24(31)26-32/h1-7,9,11,16-17,23,30,32H,8,10,12-15H2,(H,26,31)/b11-7+
InChIKeyOPNXRZBXAWVUNH-YRNVUSSQSA-N
MW433.51 g/mol
LogP2.45
Rot. Bonds9

About (E)-N-hydroxy-3-[1-[2-hydroxyethyl-[2-(4-phenyltriazol-1-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide

(E)-N-hydroxy-3-[1-[2-hydroxyethyl-[2-(4-phenyltriazol-1-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide (PubChem CID 58614151) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[1-[2-hydroxyethyl-[2-(4-phenyltriazol-1-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[1-[2-hydroxyethyl-[2-(4-phenyltriazol-1-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
PubChem CID58614151
Molecular FormulaC24H27N5O3
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC Name(E)-N-hydroxy-3-[1-[2-hydroxyethyl-[2-(4-phenyltriazol-1-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)CCC2N(CCO)CCn1cc(-c2ccccc2)nn1)NO
InChIInChI=1S/C24H27N5O3/c30-15-14-28(12-13-29-17-22(25-27-29)19-4-2-1-3-5-19)23-10-8-20-16-18(6-9-21(20)23)7-11-24(31)26-32/h1-7,9,11,16-17,23,30,32H,8,10,12-15H2,(H,26,31)/b11-7+
InChIKeyOPNXRZBXAWVUNH-YRNVUSSQSA-N
XLogP2.45
TPSA103.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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)-N-hydroxy-3-[1-[2-hydroxyethyl-[2-(4-phenyltriazol-1-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[1-[2-hydroxyethyl-[2-(4-phenyltriazol-1-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide (CID 58614151) is (E)-N-hydroxy-3-[1-[2-hydroxyethyl-[2-(4-phenyltriazol-1-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[1-[2-hydroxyethyl-[2-(4-phenyltriazol-1-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[1-[2-hydroxyethyl-[2-(4-phenyltriazol-1-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide is O=C(/C=C/c1ccc2c(c1)CCC2N(CCO)CCn1cc(-c2ccccc2)nn1)NO.
What is the InChIKey of (E)-N-hydroxy-3-[1-[2-hydroxyethyl-[2-(4-phenyltriazol-1-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide?
The InChIKey is OPNXRZBXAWVUNH-YRNVUSSQSA-N. The full InChI is InChI=1S/C24H27N5O3/c30-15-14-28(12-13-29-17-22(25-27-29)19-4-2-1-3-5-19)23-10-8-20-16-18(6-9-21(20)23)7-11-24(31)26-32/h1-7,9,11,16-17,23,30,32H,8,10,12-15H2,(H,26,31)/b11-7+.
What are the key properties of (E)-N-hydroxy-3-[1-[2-hydroxyethyl-[2-(4-phenyltriazol-1-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide?
(E)-N-hydroxy-3-[1-[2-hydroxyethyl-[2-(4-phenyltriazol-1-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide has a molecular weight of 433.51 g/mol, XLogP of 2.45, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[1-[2-hydroxyethyl-[2-(4-phenyltriazol-1-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide is sourced from PubChem (CID 58614151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).