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

C35H40N4O4 — CID 90210176

IUPACpropan-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
SMILESCc1cc(C(=O)OC(C)C)ccc1/C(C=O)=C(/Nc1ccc2c(c1)CCN2C(=O)CN1CCN(C)CC1)c1ccccc1
InChIInChI=1S/C35H40N4O4/c1-24(2)43-35(42)28-10-12-30(25(3)20-28)31(23-40)34(26-8-6-5-7-9-26)36-29-11-13-32-27(21-29)14-15-39(32)33(41)22-38-18-16-37(4)17-19-38/h5-13,20-21,23-24,36H,14-19,22H2,1-4H3/b34-31+
InChIKeyJVVRQTGLWHRIHC-WUVHBKSUSA-N
MW580.73 g/mol
LogP4.88
Rot. Bonds9

About 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

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 (PubChem CID 90210176) has the molecular formula C35H40N4O4 and a molecular weight of 580.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-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
PubChem CID90210176
Molecular FormulaC35H40N4O4
Molecular Weight580.73 g/mol
Exact Mass580.30
IUPAC Namepropan-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
SMILESCc1cc(C(=O)OC(C)C)ccc1/C(C=O)=C(/Nc1ccc2c(c1)CCN2C(=O)CN1CCN(C)CC1)c1ccccc1
InChIInChI=1S/C35H40N4O4/c1-24(2)43-35(42)28-10-12-30(25(3)20-28)31(23-40)34(26-8-6-5-7-9-26)36-29-11-13-32-27(21-29)14-15-39(32)33(41)22-38-18-16-37(4)17-19-38/h5-13,20-21,23-24,36H,14-19,22H2,1-4H3/b34-31+
InChIKeyJVVRQTGLWHRIHC-WUVHBKSUSA-N
XLogP4.88
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.73
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

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
1-(5-amino-2,3-dihydroindol-1-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 90209639
bis(methyl 2-hydroxy-3-[C-phenyl-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylate);propan-2-yl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 157135799
5-benzamido-2,3-dihydroindole-1-carboxylic acid
CID 23147979
ethyl 2-[(1-benzoyl-2,3-dihydroindol-5-yl)amino]-2-oxoacetate
CID 112506147
propan-2-yl 1-methyl-2,3-dihydroindole-5-carboxylate
CID 133062973
propan-2-yl 2-hydroxy-3-[N-[1-(2-morpholin-4-ylacetyl)-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 136981343
methyl 3-formamido-4-[(E)-1-[3-methyl-4-[methyl-[2-(4-methylpiperazin-1-yl)ethoxy]carbamoyl]anilino]-1-phenylprop-1-en-2-yl]benzoate
CID 129307380
methyl 3-[(1-propanoyl-2,3-dihydroindole-5-carbonyl)amino]benzoate
CID 46490405
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 858988
2-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]propanoic acid
CID 119134857
3-formamido-4-[(E)-1-phenyl-1-[[2-(2-piperidin-1-ylacetyl)-1,3-dihydroisoindol-5-yl]amino]prop-1-en-2-yl]benzoic acid
CID 144637350

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C(=O)OC(C)C)ccc1/C(C=O)=C(/Nc1ccc2c(c1)CCN2C(=O)CN1CCN(C)CC1)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is JVVRQTGLWHRIHC-WUVHBKSUSA-N. The full InChI is InChI=1S/C35H40N4O4/c1-24(2)43-35(42)28-10-12-30(25(3)20-28)31(23-40)34(26-8-6-5-7-9-26)36-29-11-13-32-27(21-29)14-15-39(32)33(41)22-38-18-16-37(4)17-19-38/h5-13,20-21,23-24,36H,14-19,22H2,1-4H3/b34-31+.
What are the key properties of 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?
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 has a molecular weight of 580.73 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90210176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).