4-methoxy-N-[3-methyl-1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-1-oxobutan-2-yl]benzamide

C27H33N3O3 — CID 60552904

IUPAC4-methoxy-N-[3-methyl-1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-1-oxobutan-2-yl]benzamide
SMILESCOc1ccc(C(=O)NC(C(=O)N2CCC(c3c(C)[nH]c4ccccc34)CC2)C(C)C)cc1
InChIInChI=1S/C27H33N3O3/c1-17(2)25(29-26(31)20-9-11-21(33-4)12-10-20)27(32)30-15-13-19(14-16-30)24-18(3)28-23-8-6-5-7-22(23)24/h5-12,17,19,25,28H,13-16H2,1-4H3,(H,29,31)
InChIKeyUBWHRNBHDAFNLZ-UHFFFAOYSA-N
MW447.58 g/mol
LogP4.65
Rot. Bonds6

About 4-methoxy-N-[3-methyl-1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-1-oxobutan-2-yl]benzamide

4-methoxy-N-[3-methyl-1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-1-oxobutan-2-yl]benzamide (PubChem CID 60552904) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is 4-methoxy-N-[3-methyl-1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[3-methyl-1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-1-oxobutan-2-yl]benzamide
PubChem CID60552904
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name4-methoxy-N-[3-methyl-1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-1-oxobutan-2-yl]benzamide
SMILESCOc1ccc(C(=O)NC(C(=O)N2CCC(c3c(C)[nH]c4ccccc34)CC2)C(C)C)cc1
InChIInChI=1S/C27H33N3O3/c1-17(2)25(29-26(31)20-9-11-21(33-4)12-10-20)27(32)30-15-13-19(14-16-30)24-18(3)28-23-8-6-5-7-22(23)24/h5-12,17,19,25,28H,13-16H2,1-4H3,(H,29,31)
InChIKeyUBWHRNBHDAFNLZ-UHFFFAOYSA-N
XLogP4.65
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenyl)-1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]ethanone
CID 113087303
4-(2-methyl-1H-indol-3-yl)-N-propan-2-ylpiperidine-1-carboxamide
CID 113087330
4-methoxy-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]benzamide
CID 7997539
N-[(2R)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 25473963
N-[1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide;hydrochloride
CID 119623179
ethyl 4-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate
CID 40742327
2-chloro-N-[(2S)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 25474499
3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-1H-indole
CID 113087340
N-[(2S)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 7765651
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
4-methoxy-N-[3-methyl-1-oxo-1-(4-propoxyazepan-1-yl)butan-2-yl]benzamide
CID 86900050
N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide;hydrochloride
CID 119416007

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[3-methyl-1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-methoxy-N-[3-methyl-1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-1-oxobutan-2-yl]benzamide (CID 60552904) is 4-methoxy-N-[3-methyl-1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-methoxy-N-[3-methyl-1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-methoxy-N-[3-methyl-1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-1-oxobutan-2-yl]benzamide is COc1ccc(C(=O)NC(C(=O)N2CCC(c3c(C)[nH]c4ccccc34)CC2)C(C)C)cc1.
What is the InChIKey of 4-methoxy-N-[3-methyl-1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-1-oxobutan-2-yl]benzamide?
The InChIKey is UBWHRNBHDAFNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-17(2)25(29-26(31)20-9-11-21(33-4)12-10-20)27(32)30-15-13-19(14-16-30)24-18(3)28-23-8-6-5-7-22(23)24/h5-12,17,19,25,28H,13-16H2,1-4H3,(H,29,31).
What are the key properties of 4-methoxy-N-[3-methyl-1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-1-oxobutan-2-yl]benzamide?
4-methoxy-N-[3-methyl-1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-1-oxobutan-2-yl]benzamide has a molecular weight of 447.58 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[3-methyl-1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 60552904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).