4-[(2-benzyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)methyl]-N-hydroxybenzamide

C26H25N3O2 — CID 50899050

IUPAC4-[(2-benzyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)methyl]-N-hydroxybenzamide
SMILESO=C(NO)c1ccc(Cn2c3c(c4ccccc42)CCN(Cc2ccccc2)C3)cc1
InChIInChI=1S/C26H25N3O2/c30-26(27-31)21-12-10-20(11-13-21)17-29-24-9-5-4-8-22(24)23-14-15-28(18-25(23)29)16-19-6-2-1-3-7-19/h1-13,31H,14-18H2,(H,27,30)
InChIKeyJRTPVXBTIBXZAF-UHFFFAOYSA-N
MW411.51 g/mol
LogP4.37
Rot. Bonds5

About 4-[(2-benzyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)methyl]-N-hydroxybenzamide

4-[(2-benzyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)methyl]-N-hydroxybenzamide (PubChem CID 50899050) has the molecular formula C26H25N3O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 4-[(2-benzyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)methyl]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[(2-benzyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)methyl]-N-hydroxybenzamide
PubChem CID50899050
Molecular FormulaC26H25N3O2
Molecular Weight411.51 g/mol
Exact Mass411.19
IUPAC Name4-[(2-benzyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)methyl]-N-hydroxybenzamide
SMILESO=C(NO)c1ccc(Cn2c3c(c4ccccc42)CCN(Cc2ccccc2)C3)cc1
InChIInChI=1S/C26H25N3O2/c30-26(27-31)21-12-10-20(11-13-21)17-29-24-9-5-4-8-22(24)23-14-15-28(18-25(23)29)16-19-6-2-1-3-7-19/h1-13,31H,14-18H2,(H,27,30)
InChIKeyJRTPVXBTIBXZAF-UHFFFAOYSA-N
XLogP4.37
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-benzyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)methyl]-N-hydroxybenzamide?
The IUPAC name of 4-[(2-benzyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)methyl]-N-hydroxybenzamide (CID 50899050) is 4-[(2-benzyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)methyl]-N-hydroxybenzamide.
What is the SMILES notation for 4-[(2-benzyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)methyl]-N-hydroxybenzamide?
The canonical SMILES for 4-[(2-benzyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)methyl]-N-hydroxybenzamide is O=C(NO)c1ccc(Cn2c3c(c4ccccc42)CCN(Cc2ccccc2)C3)cc1.
What is the InChIKey of 4-[(2-benzyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)methyl]-N-hydroxybenzamide?
The InChIKey is JRTPVXBTIBXZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2/c30-26(27-31)21-12-10-20(11-13-21)17-29-24-9-5-4-8-22(24)23-14-15-28(18-25(23)29)16-19-6-2-1-3-7-19/h1-13,31H,14-18H2,(H,27,30).
What are the key properties of 4-[(2-benzyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)methyl]-N-hydroxybenzamide?
4-[(2-benzyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)methyl]-N-hydroxybenzamide has a molecular weight of 411.51 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-benzyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)methyl]-N-hydroxybenzamide is sourced from PubChem (CID 50899050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).