methyl 2-[[1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-4-methylbenzoate

C23H27N3O4 — CID 46383418

IUPACmethyl 2-[[1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)cc1NC(=O)NC(C(=O)N1CCc2ccccc21)C(C)C
InChIInChI=1S/C23H27N3O4/c1-14(2)20(21(27)26-12-11-16-7-5-6-8-19(16)26)25-23(29)24-18-13-15(3)9-10-17(18)22(28)30-4/h5-10,13-14,20H,11-12H2,1-4H3,(H2,24,25,29)
InChIKeyXMVSVDOEHMIDRR-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.52
Rot. Bonds5

About methyl 2-[[1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-4-methylbenzoate

methyl 2-[[1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-4-methylbenzoate (PubChem CID 46383418) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is methyl 2-[[1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[[1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-4-methylbenzoate
PubChem CID46383418
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Namemethyl 2-[[1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)cc1NC(=O)NC(C(=O)N1CCc2ccccc21)C(C)C
InChIInChI=1S/C23H27N3O4/c1-14(2)20(21(27)26-12-11-16-7-5-6-8-19(16)26)25-23(29)24-18-13-15(3)9-10-17(18)22(28)30-4/h5-10,13-14,20H,11-12H2,1-4H3,(H2,24,25,29)
InChIKeyXMVSVDOEHMIDRR-UHFFFAOYSA-N
XLogP3.52
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-4-methylbenzoate with MolForge

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Related Compounds

1-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(2-methoxy-5-methylphenyl)urea
CID 92881400
1-(5-chloro-2-methoxyphenyl)-3-[1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]urea
CID 46383367
1-[(2R)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(2,4-dimethoxyphenyl)urea
CID 92881391
N-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide
CID 110348935
1-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 92881373
1-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-(2,4-dimethylphenyl)urea
CID 92881495
1-[(1S)-2-(2,3-dihydroindol-1-yl)-2-oxo-1-phenylethyl]-3-(2,5-dimethylphenyl)urea
CID 92881589
1-[(2R)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(3-methylsulfanylphenyl)urea
CID 92881417
ethyl 2-[[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetate
CID 92881378
N-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-2-(4-methylphenoxy)acetamide
CID 110348963
N-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 2125179
1-[1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(3-methylbutyl)urea
CID 46383410

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-4-methylbenzoate?
The IUPAC name of methyl 2-[[1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-4-methylbenzoate (CID 46383418) is methyl 2-[[1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-4-methylbenzoate.
What is the SMILES notation for methyl 2-[[1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-4-methylbenzoate?
The canonical SMILES for methyl 2-[[1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-4-methylbenzoate is COC(=O)c1ccc(C)cc1NC(=O)NC(C(=O)N1CCc2ccccc21)C(C)C.
What is the InChIKey of methyl 2-[[1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-4-methylbenzoate?
The InChIKey is XMVSVDOEHMIDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-14(2)20(21(27)26-12-11-16-7-5-6-8-19(16)26)25-23(29)24-18-13-15(3)9-10-17(18)22(28)30-4/h5-10,13-14,20H,11-12H2,1-4H3,(H2,24,25,29).
What are the key properties of methyl 2-[[1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-4-methylbenzoate?
methyl 2-[[1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-4-methylbenzoate has a molecular weight of 409.49 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-4-methylbenzoate is sourced from PubChem (CID 46383418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).