methyl 3-[N-[3-methyl-1-[2-(4-methylpiperazin-1-yl)acetyl]-2-(trifluoromethyl)-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

C34H34F3N5O4 — CID 123769093

IUPACmethyl 3-[N-[3-methyl-1-[2-(4-methylpiperazin-1-yl)acetyl]-2-(trifluoromethyl)-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc2c(c1)C(C)C(C(F)(F)F)N2C(=O)CN1CCN(C)CC1)c1ccccc1
InChIInChI=1S/C34H34F3N5O4/c1-20-25-18-23(10-12-27(25)42(31(20)34(35,36)37)28(43)19-41-15-13-40(2)14-16-41)38-30(21-7-5-4-6-8-21)29-24-11-9-22(33(45)46-3)17-26(24)39-32(29)44/h4-12,17-18,20,29,31H,13-16,19H2,1-3H3,(H,39,44)/b38-30+
InChIKeyZFJOBJSAROIDTH-BIXQXLNPSA-N
MW633.67 g/mol
LogP4.96
Rot. Bonds6

About methyl 3-[N-[3-methyl-1-[2-(4-methylpiperazin-1-yl)acetyl]-2-(trifluoromethyl)-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

methyl 3-[N-[3-methyl-1-[2-(4-methylpiperazin-1-yl)acetyl]-2-(trifluoromethyl)-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (PubChem CID 123769093) has the molecular formula C34H34F3N5O4 and a molecular weight of 633.67 g/mol. Its IUPAC name is methyl 3-[N-[3-methyl-1-[2-(4-methylpiperazin-1-yl)acetyl]-2-(trifluoromethyl)-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[N-[3-methyl-1-[2-(4-methylpiperazin-1-yl)acetyl]-2-(trifluoromethyl)-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
PubChem CID123769093
Molecular FormulaC34H34F3N5O4
Molecular Weight633.67 g/mol
Exact Mass633.26
IUPAC Namemethyl 3-[N-[3-methyl-1-[2-(4-methylpiperazin-1-yl)acetyl]-2-(trifluoromethyl)-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc2c(c1)C(C)C(C(F)(F)F)N2C(=O)CN1CCN(C)CC1)c1ccccc1
InChIInChI=1S/C34H34F3N5O4/c1-20-25-18-23(10-12-27(25)42(31(20)34(35,36)37)28(43)19-41-15-13-40(2)14-16-41)38-30(21-7-5-4-6-8-21)29-24-11-9-22(33(45)46-3)17-26(24)39-32(29)44/h4-12,17-18,20,29,31H,13-16,19H2,1-3H3,(H,39,44)/b38-30+
InChIKeyZFJOBJSAROIDTH-BIXQXLNPSA-N
XLogP4.96
TPSA94.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.67
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl 3-[N-[3-methyl-1-[2-(4-methylpiperazin-1-yl)acetyl]-2-(trifluoromethyl)-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate with MolForge

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Related Compounds

Methyl 3-[[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-phenylmethyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 60136078
US10934304, Example 16
CID 154586819
tert-butyl (3R)-1-[2-[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-3-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepine-8-carboxylate
CID 122194533
(2,2,2-Trifluoroacetyl) 3-cyclohexyl-1-[2-[methyl-[(1-methylpiperidin-2-yl)methyl]amino]-2-oxoethyl]-2-phenylindole-6-carboxylate
CID 87835645
(2,2,2-Trifluoroacetyl) 3-cyclohexyl-1-[2-[(1-methylpiperidin-3-yl)methylamino]-2-oxoethyl]-2-phenylindole-6-carboxylate
CID 87835895
(2,2,2-Trifluoroacetyl) 3-cyclohexyl-1-[2-[2-(1-methylpyrrolidin-3-yl)ethylamino]-2-oxoethyl]-2-phenylindole-6-carboxylate
CID 87836068
methyl 3-[N-[4-[(dimethylamino)methyl]-3-fluorophenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 90688291
methyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-fluorophenyl]-C-thiophen-2-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 90749929
ethyl 3-[N-[4-[methylsulfonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 90784145
2,2,2-trifluoroethyl 3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 90822568
methyl 2-[4-[C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]phenyl]acetate
CID 90824488
methyl 2-oxo-3-[C-phenyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate
CID 90897494

Frequently Asked Questions

What is the IUPAC name of methyl 3-[N-[3-methyl-1-[2-(4-methylpiperazin-1-yl)acetyl]-2-(trifluoromethyl)-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
The IUPAC name of methyl 3-[N-[3-methyl-1-[2-(4-methylpiperazin-1-yl)acetyl]-2-(trifluoromethyl)-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (CID 123769093) is methyl 3-[N-[3-methyl-1-[2-(4-methylpiperazin-1-yl)acetyl]-2-(trifluoromethyl)-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.
What is the SMILES notation for methyl 3-[N-[3-methyl-1-[2-(4-methylpiperazin-1-yl)acetyl]-2-(trifluoromethyl)-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
The canonical SMILES for methyl 3-[N-[3-methyl-1-[2-(4-methylpiperazin-1-yl)acetyl]-2-(trifluoromethyl)-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is COC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc2c(c1)C(C)C(C(F)(F)F)N2C(=O)CN1CCN(C)CC1)c1ccccc1.
What is the InChIKey of methyl 3-[N-[3-methyl-1-[2-(4-methylpiperazin-1-yl)acetyl]-2-(trifluoromethyl)-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
The InChIKey is ZFJOBJSAROIDTH-BIXQXLNPSA-N. The full InChI is InChI=1S/C34H34F3N5O4/c1-20-25-18-23(10-12-27(25)42(31(20)34(35,36)37)28(43)19-41-15-13-40(2)14-16-41)38-30(21-7-5-4-6-8-21)29-24-11-9-22(33(45)46-3)17-26(24)39-32(29)44/h4-12,17-18,20,29,31H,13-16,19H2,1-3H3,(H,39,44)/b38-30+.
What are the key properties of methyl 3-[N-[3-methyl-1-[2-(4-methylpiperazin-1-yl)acetyl]-2-(trifluoromethyl)-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
methyl 3-[N-[3-methyl-1-[2-(4-methylpiperazin-1-yl)acetyl]-2-(trifluoromethyl)-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate has a molecular weight of 633.67 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[N-[3-methyl-1-[2-(4-methylpiperazin-1-yl)acetyl]-2-(trifluoromethyl)-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is sourced from PubChem (CID 123769093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).