(E)-N-hydroxy-3-[5-[[2-hydroxyethyl-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]amino]methyl]-2-pyridinyl]prop-2-enamide

C20H23N5O3 — CID 118150802

IUPAC(E)-N-hydroxy-3-[5-[[2-hydroxyethyl-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]amino]methyl]-2-pyridinyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(CN(CCO)CCc2ccnc3[nH]ccc23)cn1)NO
InChIInChI=1S/C20H23N5O3/c26-12-11-25(10-7-16-5-8-21-20-18(16)6-9-22-20)14-15-1-2-17(23-13-15)3-4-19(27)24-28/h1-6,8-9,13,26,28H,7,10-12,14H2,(H,21,22)(H,24,27)/b4-3+
InChIKeyIQWMIVRTNQUYNV-ONEGZZNKSA-N
MW381.44 g/mol
LogP1.51
Rot. Bonds9

About (E)-N-hydroxy-3-[5-[[2-hydroxyethyl-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]amino]methyl]-2-pyridinyl]prop-2-enamide

(E)-N-hydroxy-3-[5-[[2-hydroxyethyl-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]amino]methyl]-2-pyridinyl]prop-2-enamide (PubChem CID 118150802) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[5-[[2-hydroxyethyl-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]amino]methyl]-2-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[5-[[2-hydroxyethyl-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]amino]methyl]-2-pyridinyl]prop-2-enamide
PubChem CID118150802
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name(E)-N-hydroxy-3-[5-[[2-hydroxyethyl-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]amino]methyl]-2-pyridinyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(CN(CCO)CCc2ccnc3[nH]ccc23)cn1)NO
InChIInChI=1S/C20H23N5O3/c26-12-11-25(10-7-16-5-8-21-20-18(16)6-9-22-20)14-15-1-2-17(23-13-15)3-4-19(27)24-28/h1-6,8-9,13,26,28H,7,10-12,14H2,(H,21,22)(H,24,27)/b4-3+
InChIKeyIQWMIVRTNQUYNV-ONEGZZNKSA-N
XLogP1.51
TPSA114.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 51.51
H-Bond Donors ≤ 54
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 (E)-N-hydroxy-3-[5-[[2-hydroxyethyl-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]amino]methyl]-2-pyridinyl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[5-[[2-hydroxyethyl-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]amino]methyl]-2-pyridinyl]prop-2-enamide (CID 118150802) is (E)-N-hydroxy-3-[5-[[2-hydroxyethyl-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]amino]methyl]-2-pyridinyl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[5-[[2-hydroxyethyl-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]amino]methyl]-2-pyridinyl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[5-[[2-hydroxyethyl-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]amino]methyl]-2-pyridinyl]prop-2-enamide is O=C(/C=C/c1ccc(CN(CCO)CCc2ccnc3[nH]ccc23)cn1)NO.
What is the InChIKey of (E)-N-hydroxy-3-[5-[[2-hydroxyethyl-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]amino]methyl]-2-pyridinyl]prop-2-enamide?
The InChIKey is IQWMIVRTNQUYNV-ONEGZZNKSA-N. The full InChI is InChI=1S/C20H23N5O3/c26-12-11-25(10-7-16-5-8-21-20-18(16)6-9-22-20)14-15-1-2-17(23-13-15)3-4-19(27)24-28/h1-6,8-9,13,26,28H,7,10-12,14H2,(H,21,22)(H,24,27)/b4-3+.
What are the key properties of (E)-N-hydroxy-3-[5-[[2-hydroxyethyl-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]amino]methyl]-2-pyridinyl]prop-2-enamide?
(E)-N-hydroxy-3-[5-[[2-hydroxyethyl-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]amino]methyl]-2-pyridinyl]prop-2-enamide has a molecular weight of 381.44 g/mol, XLogP of 1.51, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[5-[[2-hydroxyethyl-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]amino]methyl]-2-pyridinyl]prop-2-enamide is sourced from PubChem (CID 118150802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).