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

C24H28N4O3 — CID 155160275

IUPAC4-[[2-[[acetyl(methyl)amino]methyl]-4-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]-N-hydroxybenzamide
SMILESCC(=O)N(C)CN1Cc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C(C)C1
InChIInChI=1S/C24H28N4O3/c1-16-12-27(15-26(3)17(2)29)14-22-23(16)20-6-4-5-7-21(20)28(22)13-18-8-10-19(11-9-18)24(30)25-31/h4-11,16,31H,12-15H2,1-3H3,(H,25,30)
InChIKeyUZURLCMADJXPKO-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.16
Rot. Bonds5

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

4-[[2-[[acetyl(methyl)amino]methyl]-4-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]-N-hydroxybenzamide (PubChem CID 155160275) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 4-[[2-[[acetyl(methyl)amino]methyl]-4-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[[2-[[acetyl(methyl)amino]methyl]-4-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]-N-hydroxybenzamide
PubChem CID155160275
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name4-[[2-[[acetyl(methyl)amino]methyl]-4-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]-N-hydroxybenzamide
SMILESCC(=O)N(C)CN1Cc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C(C)C1
InChIInChI=1S/C24H28N4O3/c1-16-12-27(15-26(3)17(2)29)14-22-23(16)20-6-4-5-7-21(20)28(22)13-18-8-10-19(11-9-18)24(30)25-31/h4-11,16,31H,12-15H2,1-3H3,(H,25,30)
InChIKeyUZURLCMADJXPKO-UHFFFAOYSA-N
XLogP3.16
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.16
H-Bond Donors ≤ 52
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-[[acetyl(methyl)amino]methyl]-4-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]-N-hydroxybenzamide?
The IUPAC name of 4-[[2-[[acetyl(methyl)amino]methyl]-4-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]-N-hydroxybenzamide (CID 155160275) is 4-[[2-[[acetyl(methyl)amino]methyl]-4-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]-N-hydroxybenzamide.
What is the SMILES notation for 4-[[2-[[acetyl(methyl)amino]methyl]-4-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]-N-hydroxybenzamide?
The canonical SMILES for 4-[[2-[[acetyl(methyl)amino]methyl]-4-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]-N-hydroxybenzamide is CC(=O)N(C)CN1Cc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C(C)C1.
What is the InChIKey of 4-[[2-[[acetyl(methyl)amino]methyl]-4-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]-N-hydroxybenzamide?
The InChIKey is UZURLCMADJXPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-16-12-27(15-26(3)17(2)29)14-22-23(16)20-6-4-5-7-21(20)28(22)13-18-8-10-19(11-9-18)24(30)25-31/h4-11,16,31H,12-15H2,1-3H3,(H,25,30).
What are the key properties of 4-[[2-[[acetyl(methyl)amino]methyl]-4-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]-N-hydroxybenzamide?
4-[[2-[[acetyl(methyl)amino]methyl]-4-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]-N-hydroxybenzamide has a molecular weight of 420.51 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[acetyl(methyl)amino]methyl]-4-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]-N-hydroxybenzamide is sourced from PubChem (CID 155160275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).