(2R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(5-chloro-2,4-dimethoxyanilino)propan-1-one

C21H23ClN2O4 — CID 35825374

IUPAC(2R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(5-chloro-2,4-dimethoxyanilino)propan-1-one
SMILESCOc1cc(OC)c(N[C@H](C)C(=O)c2ccc3c(c2)CCN3C(C)=O)cc1Cl
InChIInChI=1S/C21H23ClN2O4/c1-12(23-17-10-16(22)19(27-3)11-20(17)28-4)21(26)15-5-6-18-14(9-15)7-8-24(18)13(2)25/h5-6,9-12,23H,7-8H2,1-4H3/t12-/m1/s1
InChIKeyZDYLUEYNAONBET-GFCCVEGCSA-N
MW402.88 g/mol
LogP3.95
Rot. Bonds6

About (2R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(5-chloro-2,4-dimethoxyanilino)propan-1-one

(2R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(5-chloro-2,4-dimethoxyanilino)propan-1-one (PubChem CID 35825374) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is (2R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(5-chloro-2,4-dimethoxyanilino)propan-1-one.

Molecular Properties

Compound Name(2R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(5-chloro-2,4-dimethoxyanilino)propan-1-one
PubChem CID35825374
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC Name(2R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(5-chloro-2,4-dimethoxyanilino)propan-1-one
SMILESCOc1cc(OC)c(N[C@H](C)C(=O)c2ccc3c(c2)CCN3C(C)=O)cc1Cl
InChIInChI=1S/C21H23ClN2O4/c1-12(23-17-10-16(22)19(27-3)11-20(17)28-4)21(26)15-5-6-18-14(9-15)7-8-24(18)13(2)25/h5-6,9-12,23H,7-8H2,1-4H3/t12-/m1/s1
InChIKeyZDYLUEYNAONBET-GFCCVEGCSA-N
XLogP3.95
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]amino]acetic acid
CID 82100949
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 46644479
1-acetyl-N-(3,4,5-trimethoxyphenyl)-2,3-dihydroindole-5-carboxamide
CID 34258783
1-acetyl-N-(3,5-dimethoxyphenyl)-2,3-dihydroindole-5-carboxamide
CID 51265763
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 2-[(3,4-dichlorobenzoyl)amino]acetate
CID 42922170
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 4-chloro-3-(cyclopropylsulfamoyl)benzoate
CID 42922299
2-(5-chloro-2,4-dimethoxyanilino)-N-methylpropanamide
CID 43085511
1-acetyl-N-(3-fluoro-4-methoxyphenyl)-N-propan-2-yl-2,3-dihydroindole-5-carboxamide
CID 60621064
1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[(3-chloro-2-pyridinyl)sulfanyl]propan-1-one
CID 42952445
(2R)-N-(4-acetamidophenyl)-2-(5-chloro-2,4-dimethoxyanilino)propanamide
CID 7831164
methyl 4-(1-acetyl-2,3-dihydroindol-5-yl)-4-oxobutanoate
CID 82347038
(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 26201915

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(5-chloro-2,4-dimethoxyanilino)propan-1-one?
The IUPAC name of (2R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(5-chloro-2,4-dimethoxyanilino)propan-1-one (CID 35825374) is (2R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(5-chloro-2,4-dimethoxyanilino)propan-1-one.
What is the SMILES notation for (2R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(5-chloro-2,4-dimethoxyanilino)propan-1-one?
The canonical SMILES for (2R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(5-chloro-2,4-dimethoxyanilino)propan-1-one is COc1cc(OC)c(N[C@H](C)C(=O)c2ccc3c(c2)CCN3C(C)=O)cc1Cl.
What is the InChIKey of (2R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(5-chloro-2,4-dimethoxyanilino)propan-1-one?
The InChIKey is ZDYLUEYNAONBET-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-12(23-17-10-16(22)19(27-3)11-20(17)28-4)21(26)15-5-6-18-14(9-15)7-8-24(18)13(2)25/h5-6,9-12,23H,7-8H2,1-4H3/t12-/m1/s1.
What are the key properties of (2R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(5-chloro-2,4-dimethoxyanilino)propan-1-one?
(2R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(5-chloro-2,4-dimethoxyanilino)propan-1-one has a molecular weight of 402.88 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(5-chloro-2,4-dimethoxyanilino)propan-1-one is sourced from PubChem (CID 35825374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).