1-[(2R)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(2,4-dimethoxyphenyl)urea

C22H27N3O4 — CID 92881391

IUPAC1-[(2R)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(2,4-dimethoxyphenyl)urea
SMILESCOc1ccc(NC(=O)N[C@@H](C(=O)N2CCc3ccccc32)C(C)C)c(OC)c1
InChIInChI=1S/C22H27N3O4/c1-14(2)20(21(26)25-12-11-15-7-5-6-8-18(15)25)24-22(27)23-17-10-9-16(28-3)13-19(17)29-4/h5-10,13-14,20H,11-12H2,1-4H3,(H2,23,24,27)/t20-/m1/s1
InChIKeyXRLXCLFRYJYGAA-HXUWFJFHSA-N
MW397.48 g/mol
LogP3.44
Rot. Bonds6

About 1-[(2R)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(2,4-dimethoxyphenyl)urea

1-[(2R)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(2,4-dimethoxyphenyl)urea (PubChem CID 92881391) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 1-[(2R)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(2,4-dimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[(2R)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(2,4-dimethoxyphenyl)urea
PubChem CID92881391
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name1-[(2R)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(2,4-dimethoxyphenyl)urea
SMILESCOc1ccc(NC(=O)N[C@@H](C(=O)N2CCc3ccccc32)C(C)C)c(OC)c1
InChIInChI=1S/C22H27N3O4/c1-14(2)20(21(26)25-12-11-15-7-5-6-8-18(15)25)24-22(27)23-17-10-9-16(28-3)13-19(17)29-4/h5-10,13-14,20H,11-12H2,1-4H3,(H2,23,24,27)/t20-/m1/s1
InChIKeyXRLXCLFRYJYGAA-HXUWFJFHSA-N
XLogP3.44
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-(2,5-dimethoxyphenyl)urea
CID 46383430
1-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-(2-methoxyphenyl)urea
CID 46383419
1-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-(2-methoxyphenyl)urea
CID 92881442
methyl 2-[[1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-4-methylbenzoate
CID 46383418
4-(2,3-dihydroindol-1-yl)-N-(2,4-dimethoxyphenyl)-4-oxobutanamide
CID 3901633
N-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 2125179
1-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 92881373
1-(5-chloro-2-methoxyphenyl)-3-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]urea
CID 92881462
(2R)-2-[(2,4-dimethoxyphenyl)carbamoylamino]-3-methylbutanoic acid
CID 79009289
N-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide
CID 110348935

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(2,4-dimethoxyphenyl)urea?
The IUPAC name of 1-[(2R)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(2,4-dimethoxyphenyl)urea (CID 92881391) is 1-[(2R)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(2,4-dimethoxyphenyl)urea.
What is the SMILES notation for 1-[(2R)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(2,4-dimethoxyphenyl)urea?
The canonical SMILES for 1-[(2R)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(2,4-dimethoxyphenyl)urea is COc1ccc(NC(=O)N[C@@H](C(=O)N2CCc3ccccc32)C(C)C)c(OC)c1.
What is the InChIKey of 1-[(2R)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(2,4-dimethoxyphenyl)urea?
The InChIKey is XRLXCLFRYJYGAA-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-14(2)20(21(26)25-12-11-15-7-5-6-8-18(15)25)24-22(27)23-17-10-9-16(28-3)13-19(17)29-4/h5-10,13-14,20H,11-12H2,1-4H3,(H2,23,24,27)/t20-/m1/s1.
What are the key properties of 1-[(2R)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(2,4-dimethoxyphenyl)urea?
1-[(2R)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(2,4-dimethoxyphenyl)urea has a molecular weight of 397.48 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(2,4-dimethoxyphenyl)urea is sourced from PubChem (CID 92881391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).