(E)-3-[1-[2-(benzotriazol-1-yl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide

C22H25N5O3 — CID 58613878

IUPAC(E)-3-[1-[2-(benzotriazol-1-yl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)CCC2N(CCO)CCn1nnc2ccccc21)NO
InChIInChI=1S/C22H25N5O3/c28-14-13-26(11-12-27-21-4-2-1-3-19(21)23-25-27)20-9-7-17-15-16(5-8-18(17)20)6-10-22(29)24-30/h1-6,8,10,15,20,28,30H,7,9,11-14H2,(H,24,29)/b10-6+
InChIKeyOHKSKUVDKVXQHA-UXBLZVDNSA-N
MW407.47 g/mol
LogP1.93
Rot. Bonds8

About (E)-3-[1-[2-(benzotriazol-1-yl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide

(E)-3-[1-[2-(benzotriazol-1-yl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide (PubChem CID 58613878) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is (E)-3-[1-[2-(benzotriazol-1-yl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-[2-(benzotriazol-1-yl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
PubChem CID58613878
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name(E)-3-[1-[2-(benzotriazol-1-yl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)CCC2N(CCO)CCn1nnc2ccccc21)NO
InChIInChI=1S/C22H25N5O3/c28-14-13-26(11-12-27-21-4-2-1-3-19(21)23-25-27)20-9-7-17-15-16(5-8-18(17)20)6-10-22(29)24-30/h1-6,8,10,15,20,28,30H,7,9,11-14H2,(H,24,29)/b10-6+
InChIKeyOHKSKUVDKVXQHA-UXBLZVDNSA-N
XLogP1.93
TPSA103.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.93
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)-3-[1-[2-(benzotriazol-1-yl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[1-[2-(benzotriazol-1-yl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide (CID 58613878) is (E)-3-[1-[2-(benzotriazol-1-yl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[1-[2-(benzotriazol-1-yl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[1-[2-(benzotriazol-1-yl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide is O=C(/C=C/c1ccc2c(c1)CCC2N(CCO)CCn1nnc2ccccc21)NO.
What is the InChIKey of (E)-3-[1-[2-(benzotriazol-1-yl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
The InChIKey is OHKSKUVDKVXQHA-UXBLZVDNSA-N. The full InChI is InChI=1S/C22H25N5O3/c28-14-13-26(11-12-27-21-4-2-1-3-19(21)23-25-27)20-9-7-17-15-16(5-8-18(17)20)6-10-22(29)24-30/h1-6,8,10,15,20,28,30H,7,9,11-14H2,(H,24,29)/b10-6+.
What are the key properties of (E)-3-[1-[2-(benzotriazol-1-yl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
(E)-3-[1-[2-(benzotriazol-1-yl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide has a molecular weight of 407.47 g/mol, XLogP of 1.93, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[2-(benzotriazol-1-yl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 58613878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).