methyl 4-[(Z)-1-[[1-(3-anilino-3-oxopropanoyl)-2,3-dihydroindol-5-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-3-methylbenzoate

C35H31N3O5 — CID 90209627

IUPACmethyl 4-[(Z)-1-[[1-(3-anilino-3-oxopropanoyl)-2,3-dihydroindol-5-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(/C(C=O)=C(/Nc2ccc3c(c2)CCN3C(=O)CC(=O)Nc2ccccc2)c2ccccc2)c(C)c1
InChIInChI=1S/C35H31N3O5/c1-23-19-26(35(42)43-2)13-15-29(23)30(22-39)34(24-9-5-3-6-10-24)37-28-14-16-31-25(20-28)17-18-38(31)33(41)21-32(40)36-27-11-7-4-8-12-27/h3-16,19-20,22,37H,17-18,21H2,1-2H3,(H,36,40)/b34-30+
InChIKeyUAKNUSHLJKTZLK-VBMGMRCRSA-N
MW573.65 g/mol
LogP5.88
Rot. Bonds9

About methyl 4-[(Z)-1-[[1-(3-anilino-3-oxopropanoyl)-2,3-dihydroindol-5-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-3-methylbenzoate

methyl 4-[(Z)-1-[[1-(3-anilino-3-oxopropanoyl)-2,3-dihydroindol-5-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-3-methylbenzoate (PubChem CID 90209627) has the molecular formula C35H31N3O5 and a molecular weight of 573.65 g/mol. Its IUPAC name is methyl 4-[(Z)-1-[[1-(3-anilino-3-oxopropanoyl)-2,3-dihydroindol-5-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-1-[[1-(3-anilino-3-oxopropanoyl)-2,3-dihydroindol-5-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-3-methylbenzoate
PubChem CID90209627
Molecular FormulaC35H31N3O5
Molecular Weight573.65 g/mol
Exact Mass573.23
IUPAC Namemethyl 4-[(Z)-1-[[1-(3-anilino-3-oxopropanoyl)-2,3-dihydroindol-5-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(/C(C=O)=C(/Nc2ccc3c(c2)CCN3C(=O)CC(=O)Nc2ccccc2)c2ccccc2)c(C)c1
InChIInChI=1S/C35H31N3O5/c1-23-19-26(35(42)43-2)13-15-29(23)30(22-39)34(24-9-5-3-6-10-24)37-28-14-16-31-25(20-28)17-18-38(31)33(41)21-32(40)36-27-11-7-4-8-12-27/h3-16,19-20,22,37H,17-18,21H2,1-2H3,(H,36,40)/b34-30+
InChIKeyUAKNUSHLJKTZLK-VBMGMRCRSA-N
XLogP5.88
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.65
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze methyl 4-[(Z)-1-[[1-(3-anilino-3-oxopropanoyl)-2,3-dihydroindol-5-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-3-methylbenzoate with MolForge

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Related Compounds

propan-2-yl 3-methyl-4-[(Z)-1-[[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]benzoate
CID 90210176
methyl 3-[(1-propanoyl-2,3-dihydroindole-5-carbonyl)amino]benzoate
CID 46490405
methyl 1-benzoyl-2,3-dihydroindole-5-carboxylate
CID 10660450
3-(2,3-dihydroindol-1-yl)-N-(4-methylphenyl)-3-oxopropanamide
CID 108953092
[2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-2-oxoethyl] 2-hydroxybenzoate
CID 17463575
methyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate
CID 108952857
methyl 3-[[3-(4-formylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate
CID 108944799
ethyl 2-[(1-benzoyl-2,3-dihydroindol-5-yl)amino]-2-oxoacetate
CID 112506147
[2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-2-oxoethyl] 3-(hydroxymethyl)benzoate
CID 71884378
methyl 1-(3,3-dimethylbutanoyl)-2,3-dihydroindole-5-carboxylate
CID 86917336
N-[2-[(1-methyl-2,3-dihydroindol-5-yl)amino]-2-oxoethyl]benzamide
CID 110744715
methyl 2-[[3-(2,3-dihydroindol-1-yl)-3-oxopropanoyl]amino]benzoate
CID 108953302

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-1-[[1-(3-anilino-3-oxopropanoyl)-2,3-dihydroindol-5-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-3-methylbenzoate?
The IUPAC name of methyl 4-[(Z)-1-[[1-(3-anilino-3-oxopropanoyl)-2,3-dihydroindol-5-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-3-methylbenzoate (CID 90209627) is methyl 4-[(Z)-1-[[1-(3-anilino-3-oxopropanoyl)-2,3-dihydroindol-5-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[(Z)-1-[[1-(3-anilino-3-oxopropanoyl)-2,3-dihydroindol-5-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-3-methylbenzoate?
The canonical SMILES for methyl 4-[(Z)-1-[[1-(3-anilino-3-oxopropanoyl)-2,3-dihydroindol-5-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-3-methylbenzoate is COC(=O)c1ccc(/C(C=O)=C(/Nc2ccc3c(c2)CCN3C(=O)CC(=O)Nc2ccccc2)c2ccccc2)c(C)c1.
What is the InChIKey of methyl 4-[(Z)-1-[[1-(3-anilino-3-oxopropanoyl)-2,3-dihydroindol-5-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-3-methylbenzoate?
The InChIKey is UAKNUSHLJKTZLK-VBMGMRCRSA-N. The full InChI is InChI=1S/C35H31N3O5/c1-23-19-26(35(42)43-2)13-15-29(23)30(22-39)34(24-9-5-3-6-10-24)37-28-14-16-31-25(20-28)17-18-38(31)33(41)21-32(40)36-27-11-7-4-8-12-27/h3-16,19-20,22,37H,17-18,21H2,1-2H3,(H,36,40)/b34-30+.
What are the key properties of methyl 4-[(Z)-1-[[1-(3-anilino-3-oxopropanoyl)-2,3-dihydroindol-5-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-3-methylbenzoate?
methyl 4-[(Z)-1-[[1-(3-anilino-3-oxopropanoyl)-2,3-dihydroindol-5-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-3-methylbenzoate has a molecular weight of 573.65 g/mol, XLogP of 5.88, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-1-[[1-(3-anilino-3-oxopropanoyl)-2,3-dihydroindol-5-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-3-methylbenzoate is sourced from PubChem (CID 90209627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).