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

C32H32FN5O4 — CID 123318453

IUPACmethyl 3-[C-(4-fluorophenyl)-N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc2c(c1)CCN2C(=O)CN1CCN(C)CC1)c1ccc(F)cc1
InChIInChI=1S/C32H32FN5O4/c1-36-13-15-37(16-14-36)19-28(39)38-12-11-21-17-24(8-10-27(21)38)34-30(20-3-6-23(33)7-4-20)29-25-9-5-22(32(41)42-2)18-26(25)35-31(29)40/h3-10,17-18,29H,11-16,19H2,1-2H3,(H,35,40)/b34-30+
InChIKeyBYJVOTSMWOINCU-VBMGMRCRSA-N
MW569.64 g/mol
LogP3.61
Rot. Bonds6

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

methyl 3-[C-(4-fluorophenyl)-N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (PubChem CID 123318453) has the molecular formula C32H32FN5O4 and a molecular weight of 569.64 g/mol. Its IUPAC name is methyl 3-[C-(4-fluorophenyl)-N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[C-(4-fluorophenyl)-N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
PubChem CID123318453
Molecular FormulaC32H32FN5O4
Molecular Weight569.64 g/mol
Exact Mass569.24
IUPAC Namemethyl 3-[C-(4-fluorophenyl)-N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc2c(c1)CCN2C(=O)CN1CCN(C)CC1)c1ccc(F)cc1
InChIInChI=1S/C32H32FN5O4/c1-36-13-15-37(16-14-36)19-28(39)38-12-11-21-17-24(8-10-27(21)38)34-30(20-3-6-23(33)7-4-20)29-25-9-5-22(32(41)42-2)18-26(25)35-31(29)40/h3-10,17-18,29H,11-16,19H2,1-2H3,(H,35,40)/b34-30+
InChIKeyBYJVOTSMWOINCU-VBMGMRCRSA-N
XLogP3.61
TPSA94.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.64
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[C-(4-fluorophenyl)-N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]carbonimidoyl]-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 18
CID 153132283
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-[2-(1-methylpyrrolidin-3-yl)ethylamino]-2-oxoethyl]-2-phenylindole-6-carboxylate
CID 87836068
methyl 4-[(Z)-1-(4-fluorophenyl)-1-[[2-[2-(4-methylpiperazin-1-yl)acetyl]-1,3-dihydroisoindol-5-yl]amino]-3-oxoprop-1-en-2-yl]-3-methylbenzoate
CID 90209450
methyl 4-[(Z)-1-(4-fluorophenyl)-1-[[1-(2-morpholin-4-ylacetyl)-2,3-dihydroindol-5-yl]amino]-3-oxoprop-1-en-2-yl]-3-methylbenzoate
CID 90210166
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[C-(4-fluorophenyl)-N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
The IUPAC name of methyl 3-[C-(4-fluorophenyl)-N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (CID 123318453) is methyl 3-[C-(4-fluorophenyl)-N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.
What is the SMILES notation for methyl 3-[C-(4-fluorophenyl)-N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
The canonical SMILES for methyl 3-[C-(4-fluorophenyl)-N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is COC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc2c(c1)CCN2C(=O)CN1CCN(C)CC1)c1ccc(F)cc1.
What is the InChIKey of methyl 3-[C-(4-fluorophenyl)-N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
The InChIKey is BYJVOTSMWOINCU-VBMGMRCRSA-N. The full InChI is InChI=1S/C32H32FN5O4/c1-36-13-15-37(16-14-36)19-28(39)38-12-11-21-17-24(8-10-27(21)38)34-30(20-3-6-23(33)7-4-20)29-25-9-5-22(32(41)42-2)18-26(25)35-31(29)40/h3-10,17-18,29H,11-16,19H2,1-2H3,(H,35,40)/b34-30+.
What are the key properties of methyl 3-[C-(4-fluorophenyl)-N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
methyl 3-[C-(4-fluorophenyl)-N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate has a molecular weight of 569.64 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[C-(4-fluorophenyl)-N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is sourced from PubChem (CID 123318453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).