4-[[2-(2-amino-2-oxoethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-hydroxybenzamide

C21H22N4O3 — CID 50898841

IUPAC4-[[2-(2-amino-2-oxoethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-hydroxybenzamide
SMILESNC(=O)CN1CCc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C1
InChIInChI=1S/C21H22N4O3/c22-20(26)13-24-10-9-19-17(12-24)16-3-1-2-4-18(16)25(19)11-14-5-7-15(8-6-14)21(27)23-28/h1-8,28H,9-13H2,(H2,22,26)(H,23,27)
InChIKeyWEEHIWSMGLAONR-UHFFFAOYSA-N
MW378.43 g/mol
LogP1.65
Rot. Bonds5

About 4-[[2-(2-amino-2-oxoethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-hydroxybenzamide

4-[[2-(2-amino-2-oxoethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-hydroxybenzamide (PubChem CID 50898841) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 4-[[2-(2-amino-2-oxoethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[[2-(2-amino-2-oxoethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-hydroxybenzamide
PubChem CID50898841
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name4-[[2-(2-amino-2-oxoethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-hydroxybenzamide
SMILESNC(=O)CN1CCc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C1
InChIInChI=1S/C21H22N4O3/c22-20(26)13-24-10-9-19-17(12-24)16-3-1-2-4-18(16)25(19)11-14-5-7-15(8-6-14)21(27)23-28/h1-8,28H,9-13H2,(H2,22,26)(H,23,27)
InChIKeyWEEHIWSMGLAONR-UHFFFAOYSA-N
XLogP1.65
TPSA100.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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 4-[[2-(2-amino-2-oxoethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-hydroxybenzamide?
The IUPAC name of 4-[[2-(2-amino-2-oxoethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-hydroxybenzamide (CID 50898841) is 4-[[2-(2-amino-2-oxoethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-hydroxybenzamide.
What is the SMILES notation for 4-[[2-(2-amino-2-oxoethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-hydroxybenzamide?
The canonical SMILES for 4-[[2-(2-amino-2-oxoethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-hydroxybenzamide is NC(=O)CN1CCc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C1.
What is the InChIKey of 4-[[2-(2-amino-2-oxoethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-hydroxybenzamide?
The InChIKey is WEEHIWSMGLAONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c22-20(26)13-24-10-9-19-17(12-24)16-3-1-2-4-18(16)25(19)11-14-5-7-15(8-6-14)21(27)23-28/h1-8,28H,9-13H2,(H2,22,26)(H,23,27).
What are the key properties of 4-[[2-(2-amino-2-oxoethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-hydroxybenzamide?
4-[[2-(2-amino-2-oxoethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-hydroxybenzamide has a molecular weight of 378.43 g/mol, XLogP of 1.65, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-amino-2-oxoethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-hydroxybenzamide is sourced from PubChem (CID 50898841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).