4-[(8-bromo-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]-N-hydroxybenzamide

C20H20BrN3O2 — CID 50898589

IUPAC4-[(8-bromo-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]-N-hydroxybenzamide
SMILESCN1CCc2c(c3cc(Br)ccc3n2Cc2ccc(C(=O)NO)cc2)C1
InChIInChI=1S/C20H20BrN3O2/c1-23-9-8-19-17(12-23)16-10-15(21)6-7-18(16)24(19)11-13-2-4-14(5-3-13)20(25)22-26/h2-7,10,26H,8-9,11-12H2,1H3,(H,22,25)
InChIKeyCXECCEZNBYFEIP-UHFFFAOYSA-N
MW414.30 g/mol
LogP3.56
Rot. Bonds3

About 4-[(8-bromo-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]-N-hydroxybenzamide

4-[(8-bromo-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]-N-hydroxybenzamide (PubChem CID 50898589) has the molecular formula C20H20BrN3O2 and a molecular weight of 414.30 g/mol. Its IUPAC name is 4-[(8-bromo-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[(8-bromo-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]-N-hydroxybenzamide
PubChem CID50898589
Molecular FormulaC20H20BrN3O2
Molecular Weight414.30 g/mol
Exact Mass413.07
IUPAC Name4-[(8-bromo-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]-N-hydroxybenzamide
SMILESCN1CCc2c(c3cc(Br)ccc3n2Cc2ccc(C(=O)NO)cc2)C1
InChIInChI=1S/C20H20BrN3O2/c1-23-9-8-19-17(12-23)16-10-15(21)6-7-18(16)24(19)11-13-2-4-14(5-3-13)20(25)22-26/h2-7,10,26H,8-9,11-12H2,1H3,(H,22,25)
InChIKeyCXECCEZNBYFEIP-UHFFFAOYSA-N
XLogP3.56
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 53.56
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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Related Compounds

Tubastatin A
CID 49850262
4-({3-[2-(dimethylamino)ethyl]-1H-indol-1-yl}methyl)-N-hydroxybenzamide
CID 60164834
N-hydroxy-4-[(2-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzamide
CID 50898672
N-hydroxy-4-[[2-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]benzamide
CID 50898755
4-[[2-(3-amino-3-oxopropyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-hydroxybenzamide
CID 50898756
4-[[2-(2-amino-2-oxoethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-hydroxybenzamide
CID 50898841
4-[(2-benzyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)methyl]-N-hydroxybenzamide
CID 50899050
3-fluoro-N-hydroxy-4-[(9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl)methyl]benzamide
CID 155598377
6-Bromo-2-phenylquinoline-4-carboxamide
CID 2803005
2-(2-bromobenzoyl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 1249789
4-({3-[(dimethylamino)methyl]-1H-indol-1-yl}methyl)-N-hydroxybenzamide
CID 137634156
12-Bromo-7-methyl-4-(2-methylphenyl)-4,8-diazatricyclo[7.4.0.0^{2,6}]trideca-1(13),2(6),7,9,11-pentaene-3,5-dione
CID 23645153

Frequently Asked Questions

What is the IUPAC name of 4-[(8-bromo-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]-N-hydroxybenzamide?
The IUPAC name of 4-[(8-bromo-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]-N-hydroxybenzamide (CID 50898589) is 4-[(8-bromo-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]-N-hydroxybenzamide.
What is the SMILES notation for 4-[(8-bromo-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]-N-hydroxybenzamide?
The canonical SMILES for 4-[(8-bromo-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]-N-hydroxybenzamide is CN1CCc2c(c3cc(Br)ccc3n2Cc2ccc(C(=O)NO)cc2)C1.
What is the InChIKey of 4-[(8-bromo-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]-N-hydroxybenzamide?
The InChIKey is CXECCEZNBYFEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O2/c1-23-9-8-19-17(12-23)16-10-15(21)6-7-18(16)24(19)11-13-2-4-14(5-3-13)20(25)22-26/h2-7,10,26H,8-9,11-12H2,1H3,(H,22,25).
What are the key properties of 4-[(8-bromo-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]-N-hydroxybenzamide?
4-[(8-bromo-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]-N-hydroxybenzamide has a molecular weight of 414.30 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-bromo-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]-N-hydroxybenzamide is sourced from PubChem (CID 50898589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).