4-chloro-N-[(2R)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]-3-nitrobenzamide

C23H23ClN4O4 — CID 41268166

IUPAC4-chloro-N-[(2R)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]-3-nitrobenzamide
SMILESCC(C)[C@@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C23H23ClN4O4/c1-13(2)21(26-22(29)14-7-8-17(24)20(11-14)28(31)32)23(30)27-10-9-19-16(12-27)15-5-3-4-6-18(15)25-19/h3-8,11,13,21,25H,9-10,12H2,1-2H3,(H,26,29)/t21-/m1/s1
InChIKeyCLQSUEBVWAYKPT-OAQYLSRUSA-N
MW454.91 g/mol
LogP4.07
Rot. Bonds5

About 4-chloro-N-[(2R)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]-3-nitrobenzamide

4-chloro-N-[(2R)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]-3-nitrobenzamide (PubChem CID 41268166) has the molecular formula C23H23ClN4O4 and a molecular weight of 454.91 g/mol. Its IUPAC name is 4-chloro-N-[(2R)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[(2R)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]-3-nitrobenzamide
PubChem CID41268166
Molecular FormulaC23H23ClN4O4
Molecular Weight454.91 g/mol
Exact Mass454.14
IUPAC Name4-chloro-N-[(2R)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]-3-nitrobenzamide
SMILESCC(C)[C@@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C23H23ClN4O4/c1-13(2)21(26-22(29)14-7-8-17(24)20(11-14)28(31)32)23(30)27-10-9-19-16(12-27)15-5-3-4-6-18(15)25-19/h3-8,11,13,21,25H,9-10,12H2,1-2H3,(H,26,29)/t21-/m1/s1
InChIKeyCLQSUEBVWAYKPT-OAQYLSRUSA-N
XLogP4.07
TPSA108.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide
CID 41268130
2-fluoro-N-[(2S)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide
CID 41268073
N-[(2S)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]furan-2-carboxamide
CID 41268134
N-[(2S,3R)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pentan-2-yl]benzamide
CID 41268201
N-[(2R,3R)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pentan-2-yl]benzamide
CID 41268205
4-chloro-N-[3-methyl-1-oxo-1-[4-(pyrrolidine-1-carbonyl)anilino]butan-2-yl]-3-nitrobenzamide
CID 24657544
methyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 23883966
3-chloro-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 110349024
4-chloro-3-nitro-N-[(1R)-1-phenylethyl]benzamide
CID 721213
4-chloro-N-[3-methyl-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]-3-nitrobenzamide
CID 18286754
(2-methoxy-5-nitrophenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 18138743
2-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide
CID 41268322

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2R)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[(2R)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]-3-nitrobenzamide (CID 41268166) is 4-chloro-N-[(2R)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[(2R)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[(2R)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]-3-nitrobenzamide is CC(C)[C@@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N1CCc2[nH]c3ccccc3c2C1.
What is the InChIKey of 4-chloro-N-[(2R)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]-3-nitrobenzamide?
The InChIKey is CLQSUEBVWAYKPT-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H23ClN4O4/c1-13(2)21(26-22(29)14-7-8-17(24)20(11-14)28(31)32)23(30)27-10-9-19-16(12-27)15-5-3-4-6-18(15)25-19/h3-8,11,13,21,25H,9-10,12H2,1-2H3,(H,26,29)/t21-/m1/s1.
What are the key properties of 4-chloro-N-[(2R)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]-3-nitrobenzamide?
4-chloro-N-[(2R)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]-3-nitrobenzamide has a molecular weight of 454.91 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2R)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 41268166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).