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

C25H26N6O2 — CID 58613817

IUPAC(E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(2H-triazol-4-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)CCC2N(CCc1c[nH]c2ccccc12)Cc1cn[nH]n1)NO
InChIInChI=1S/C25H26N6O2/c32-25(29-33)10-6-17-5-8-22-18(13-17)7-9-24(22)31(16-20-15-27-30-28-20)12-11-19-14-26-23-4-2-1-3-21(19)23/h1-6,8,10,13-15,24,26,33H,7,9,11-12,16H2,(H,29,32)(H,27,28,30)/b10-6+
InChIKeyWYJITIPTQBWINW-UXBLZVDNSA-N
MW442.52 g/mol
LogP3.54
Rot. Bonds8

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

(E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(2H-triazol-4-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide (PubChem CID 58613817) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(2H-triazol-4-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(2H-triazol-4-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
PubChem CID58613817
Molecular FormulaC25H26N6O2
Molecular Weight442.52 g/mol
Exact Mass442.21
IUPAC Name(E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(2H-triazol-4-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)CCC2N(CCc1c[nH]c2ccccc12)Cc1cn[nH]n1)NO
InChIInChI=1S/C25H26N6O2/c32-25(29-33)10-6-17-5-8-22-18(13-17)7-9-24(22)31(16-20-15-27-30-28-20)12-11-19-14-26-23-4-2-1-3-21(19)23/h1-6,8,10,13-15,24,26,33H,7,9,11-12,16H2,(H,29,32)(H,27,28,30)/b10-6+
InChIKeyWYJITIPTQBWINW-UXBLZVDNSA-N
XLogP3.54
TPSA109.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-(1H-indol-3-yl)ethyl-(2H-triazol-4-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(2H-triazol-4-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide (CID 58613817) is (E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(2H-triazol-4-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(2H-triazol-4-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(2H-triazol-4-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide is O=C(/C=C/c1ccc2c(c1)CCC2N(CCc1c[nH]c2ccccc12)Cc1cn[nH]n1)NO.
What is the InChIKey of (E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(2H-triazol-4-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide?
The InChIKey is WYJITIPTQBWINW-UXBLZVDNSA-N. The full InChI is InChI=1S/C25H26N6O2/c32-25(29-33)10-6-17-5-8-22-18(13-17)7-9-24(22)31(16-20-15-27-30-28-20)12-11-19-14-26-23-4-2-1-3-21(19)23/h1-6,8,10,13-15,24,26,33H,7,9,11-12,16H2,(H,29,32)(H,27,28,30)/b10-6+.
What are the key properties of (E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(2H-triazol-4-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide?
(E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(2H-triazol-4-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide has a molecular weight of 442.52 g/mol, XLogP of 3.54, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(2H-triazol-4-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide is sourced from PubChem (CID 58613817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).