N-[1-[(2,3-dimethyl-1H-indol-5-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide

C25H31N3O4 — CID 60590623

IUPACN-[1-[(2,3-dimethyl-1H-indol-5-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NC(C(=O)NCc2ccc3[nH]c(C)c(C)c3c2)C(C)C)c1
InChIInChI=1S/C25H31N3O4/c1-14(2)23(28-24(29)18-10-19(31-5)12-20(11-18)32-6)25(30)26-13-17-7-8-22-21(9-17)15(3)16(4)27-22/h7-12,14,23,27H,13H2,1-6H3,(H,26,30)(H,28,29)
InChIKeyAXVNTEJVUYLFLM-UHFFFAOYSA-N
MW437.54 g/mol
LogP3.87
Rot. Bonds8

About N-[1-[(2,3-dimethyl-1H-indol-5-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide

N-[1-[(2,3-dimethyl-1H-indol-5-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide (PubChem CID 60590623) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is N-[1-[(2,3-dimethyl-1H-indol-5-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[1-[(2,3-dimethyl-1H-indol-5-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
PubChem CID60590623
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC NameN-[1-[(2,3-dimethyl-1H-indol-5-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NC(C(=O)NCc2ccc3[nH]c(C)c(C)c3c2)C(C)C)c1
InChIInChI=1S/C25H31N3O4/c1-14(2)23(28-24(29)18-10-19(31-5)12-20(11-18)32-6)25(30)26-13-17-7-8-22-21(9-17)15(3)16(4)27-22/h7-12,14,23,27H,13H2,1-6H3,(H,26,30)(H,28,29)
InChIKeyAXVNTEJVUYLFLM-UHFFFAOYSA-N
XLogP3.87
TPSA92.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 71906134
4-methoxy-N-[1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51159134
3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]benzamide
CID 40648709
[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 55925850
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 42704068
3,5-dimethoxy-N-[(2R)-1-[2-[(4-methoxyphenyl)methoxy]ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 97256102
N-[(2,3-dimethyl-1H-indol-5-yl)methyl]acetamide
CID 26390650
2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-3-methylbutanoic acid
CID 43109582
N-[1-[3-(4-chlorophenyl)propylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 60612832
methyl 2-[(2,3-dimethyl-1H-indol-5-yl)methylamino]propanoate
CID 45252183
N-[1-(1,3-benzothiazol-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 55338964
N-[1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 75440136

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,3-dimethyl-1H-indol-5-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[1-[(2,3-dimethyl-1H-indol-5-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide (CID 60590623) is N-[1-[(2,3-dimethyl-1H-indol-5-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[1-[(2,3-dimethyl-1H-indol-5-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[1-[(2,3-dimethyl-1H-indol-5-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)NC(C(=O)NCc2ccc3[nH]c(C)c(C)c3c2)C(C)C)c1.
What is the InChIKey of N-[1-[(2,3-dimethyl-1H-indol-5-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
The InChIKey is AXVNTEJVUYLFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-14(2)23(28-24(29)18-10-19(31-5)12-20(11-18)32-6)25(30)26-13-17-7-8-22-21(9-17)15(3)16(4)27-22/h7-12,14,23,27H,13H2,1-6H3,(H,26,30)(H,28,29).
What are the key properties of N-[1-[(2,3-dimethyl-1H-indol-5-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
N-[1-[(2,3-dimethyl-1H-indol-5-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide has a molecular weight of 437.54 g/mol, XLogP of 3.87, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,3-dimethyl-1H-indol-5-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 60590623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).