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

C32H29F3N4O5 — CID 123882280

IUPACmethyl 3-[N-[1-(2-morpholin-4-ylacetyl)-3-(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(F)(F)F)CN2C(=O)CN1CCOCC1)c1ccccc1
InChIInChI=1S/C32H29F3N4O5/c1-43-31(42)20-7-9-22-25(15-20)37-30(41)28(22)29(19-5-3-2-4-6-19)36-21-8-10-26-23(16-21)24(32(33,34)35)17-39(26)27(40)18-38-11-13-44-14-12-38/h2-10,15-16,24,28H,11-14,17-18H2,1H3,(H,37,41)/b36-29+
InChIKeySFVWSSUADDOWQA-ZONNCAFXSA-N
MW606.60 g/mol
LogP4.65
Rot. Bonds6

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

methyl 3-[N-[1-(2-morpholin-4-ylacetyl)-3-(trifluoromethyl)-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (PubChem CID 123882280) has the molecular formula C32H29F3N4O5 and a molecular weight of 606.60 g/mol. Its IUPAC name is methyl 3-[N-[1-(2-morpholin-4-ylacetyl)-3-(trifluoromethyl)-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[N-[1-(2-morpholin-4-ylacetyl)-3-(trifluoromethyl)-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
PubChem CID123882280
Molecular FormulaC32H29F3N4O5
Molecular Weight606.60 g/mol
Exact Mass606.21
IUPAC Namemethyl 3-[N-[1-(2-morpholin-4-ylacetyl)-3-(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(F)(F)F)CN2C(=O)CN1CCOCC1)c1ccccc1
InChIInChI=1S/C32H29F3N4O5/c1-43-31(42)20-7-9-22-25(15-20)37-30(41)28(22)29(19-5-3-2-4-6-19)36-21-8-10-26-23(16-21)24(32(33,34)35)17-39(26)27(40)18-38-11-13-44-14-12-38/h2-10,15-16,24,28H,11-14,17-18H2,1H3,(H,37,41)/b36-29+
InChIKeySFVWSSUADDOWQA-ZONNCAFXSA-N
XLogP4.65
TPSA100.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.60
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[N-[1-(2-morpholin-4-ylacetyl)-3-(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
Benzyl 4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-fluoro-3-piperazin-1-ylbenzoate
CID 68942958
methyl 4-[(Z)-1-[[2-(2-morpholin-4-ylacetyl)-1,3-dihydroisoindol-5-yl]amino]-3-oxo-1-[4-(trifluoromethyl)phenyl]but-1-en-2-yl]benzoate
CID 90209488
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 4-[(Z)-1-[[1-[2-(2,6-dimethylmorpholin-4-yl)acetyl]-2,3-dihydroindol-5-yl]amino]-3-oxo-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl]-3-methylbenzoate
CID 90210178
methyl 3-[N-[4-[(dimethylamino)methyl]-3-fluorophenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 90688291
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
ethyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-(trifluoromethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 90922937
methyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-(trifluoromethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 90934543

Frequently Asked Questions

What is the IUPAC name of methyl 3-[N-[1-(2-morpholin-4-ylacetyl)-3-(trifluoromethyl)-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
The IUPAC name of methyl 3-[N-[1-(2-morpholin-4-ylacetyl)-3-(trifluoromethyl)-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (CID 123882280) is methyl 3-[N-[1-(2-morpholin-4-ylacetyl)-3-(trifluoromethyl)-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.
What is the SMILES notation for methyl 3-[N-[1-(2-morpholin-4-ylacetyl)-3-(trifluoromethyl)-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
The canonical SMILES for methyl 3-[N-[1-(2-morpholin-4-ylacetyl)-3-(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(F)(F)F)CN2C(=O)CN1CCOCC1)c1ccccc1.
What is the InChIKey of methyl 3-[N-[1-(2-morpholin-4-ylacetyl)-3-(trifluoromethyl)-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
The InChIKey is SFVWSSUADDOWQA-ZONNCAFXSA-N. The full InChI is InChI=1S/C32H29F3N4O5/c1-43-31(42)20-7-9-22-25(15-20)37-30(41)28(22)29(19-5-3-2-4-6-19)36-21-8-10-26-23(16-21)24(32(33,34)35)17-39(26)27(40)18-38-11-13-44-14-12-38/h2-10,15-16,24,28H,11-14,17-18H2,1H3,(H,37,41)/b36-29+.
What are the key properties of methyl 3-[N-[1-(2-morpholin-4-ylacetyl)-3-(trifluoromethyl)-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
methyl 3-[N-[1-(2-morpholin-4-ylacetyl)-3-(trifluoromethyl)-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate has a molecular weight of 606.60 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[N-[1-(2-morpholin-4-ylacetyl)-3-(trifluoromethyl)-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is sourced from PubChem (CID 123882280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).