ethyl 3-[N-[4-[methylsulfonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

C30H29F3N4O6S — CID 90784145

IUPACethyl 3-[N-[4-[methylsulfonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(N(CCCNC(=O)C(F)(F)F)S(C)(=O)=O)cc1)c1ccccc1
InChIInChI=1S/C30H29F3N4O6S/c1-3-43-28(39)20-10-15-23-24(18-20)36-27(38)25(23)26(19-8-5-4-6-9-19)35-21-11-13-22(14-12-21)37(44(2,41)42)17-7-16-34-29(40)30(31,32)33/h4-6,8-15,18,25H,3,7,16-17H2,1-2H3,(H,34,40)(H,36,38)/b35-26+
InChIKeyKKBPUVZTGCFSLJ-MDAYZVFASA-N
MW630.65 g/mol
LogP4.55
Rot. Bonds11

About ethyl 3-[N-[4-[methylsulfonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

ethyl 3-[N-[4-[methylsulfonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (PubChem CID 90784145) has the molecular formula C30H29F3N4O6S and a molecular weight of 630.65 g/mol. Its IUPAC name is ethyl 3-[N-[4-[methylsulfonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-[N-[4-[methylsulfonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
PubChem CID90784145
Molecular FormulaC30H29F3N4O6S
Molecular Weight630.65 g/mol
Exact Mass630.18
IUPAC Nameethyl 3-[N-[4-[methylsulfonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(N(CCCNC(=O)C(F)(F)F)S(C)(=O)=O)cc1)c1ccccc1
InChIInChI=1S/C30H29F3N4O6S/c1-3-43-28(39)20-10-15-23-24(18-20)36-27(38)25(23)26(19-8-5-4-6-9-19)35-21-11-13-22(14-12-21)37(44(2,41)42)17-7-16-34-29(40)30(31,32)33/h4-6,8-15,18,25H,3,7,16-17H2,1-2H3,(H,34,40)(H,36,38)/b35-26+
InChIKeyKKBPUVZTGCFSLJ-MDAYZVFASA-N
XLogP4.55
TPSA134.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.65
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[N-[4-[methylsulfonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
The IUPAC name of 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) is ethyl 3-[N-[4-[methylsulfonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.
What is the SMILES notation for ethyl 3-[N-[4-[methylsulfonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
The canonical SMILES for ethyl 3-[N-[4-[methylsulfonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is CCOC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(N(CCCNC(=O)C(F)(F)F)S(C)(=O)=O)cc1)c1ccccc1.
What is the InChIKey of ethyl 3-[N-[4-[methylsulfonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
The InChIKey is KKBPUVZTGCFSLJ-MDAYZVFASA-N. The full InChI is InChI=1S/C30H29F3N4O6S/c1-3-43-28(39)20-10-15-23-24(18-20)36-27(38)25(23)26(19-8-5-4-6-9-19)35-21-11-13-22(14-12-21)37(44(2,41)42)17-7-16-34-29(40)30(31,32)33/h4-6,8-15,18,25H,3,7,16-17H2,1-2H3,(H,34,40)(H,36,38)/b35-26+.
What are the key properties of ethyl 3-[N-[4-[methylsulfonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
ethyl 3-[N-[4-[methylsulfonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate has a molecular weight of 630.65 g/mol, XLogP of 4.55, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[N-[4-[methylsulfonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is sourced from PubChem (CID 90784145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).