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

C35H36F3N3O5 — CID 90210178

IUPACmethyl 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
SMILESCOC(=O)c1ccc(/C(C=O)=C(/Nc2ccc3c(c2)CCN3C(=O)CN2CC(C)OC(C)C2)c2ccc(C(F)(F)F)cc2)c(C)c1
InChIInChI=1S/C35H36F3N3O5/c1-21-15-26(34(44)45-4)7-11-29(21)30(20-42)33(24-5-8-27(9-6-24)35(36,37)38)39-28-10-12-31-25(16-28)13-14-41(31)32(43)19-40-17-22(2)46-23(3)18-40/h5-12,15-16,20,22-23,39H,13-14,17-19H2,1-4H3/b33-30+
InChIKeyJNZKSBFONADFIC-KKYHWDRJSA-N
MW635.68 g/mol
LogP5.98
Rot. Bonds8

About 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

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 (PubChem CID 90210178) has the molecular formula C35H36F3N3O5 and a molecular weight of 635.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID90210178
Molecular FormulaC35H36F3N3O5
Molecular Weight635.68 g/mol
Exact Mass635.26
IUPAC Namemethyl 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
SMILESCOC(=O)c1ccc(/C(C=O)=C(/Nc2ccc3c(c2)CCN3C(=O)CN2CC(C)OC(C)C2)c2ccc(C(F)(F)F)cc2)c(C)c1
InChIInChI=1S/C35H36F3N3O5/c1-21-15-26(34(44)45-4)7-11-29(21)30(20-42)33(24-5-8-27(9-6-24)35(36,37)38)39-28-10-12-31-25(16-28)13-14-41(31)32(43)19-40-17-22(2)46-23(3)18-40/h5-12,15-16,20,22-23,39H,13-14,17-19H2,1-4H3/b33-30+
InChIKeyJNZKSBFONADFIC-KKYHWDRJSA-N
XLogP5.98
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.68
LogP ≤ 55.98
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'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc(/C(C=O)=C(/Nc2ccc3c(c2)CCN3C(=O)CN2CC(C)OC(C)C2)c2ccc(C(F)(F)F)cc2)c(C)c1.
What is the InChIKey of 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?
The InChIKey is JNZKSBFONADFIC-KKYHWDRJSA-N. The full InChI is InChI=1S/C35H36F3N3O5/c1-21-15-26(34(44)45-4)7-11-29(21)30(20-42)33(24-5-8-27(9-6-24)35(36,37)38)39-28-10-12-31-25(16-28)13-14-41(31)32(43)19-40-17-22(2)46-23(3)18-40/h5-12,15-16,20,22-23,39H,13-14,17-19H2,1-4H3/b33-30+.
What are the key properties of 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?
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 has a molecular weight of 635.68 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90210178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).