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

C32H32FN3O5 — CID 90210166

IUPACmethyl 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
SMILESCOC(=O)c1ccc(/C(C=O)=C(/Nc2ccc3c(c2)CCN3C(=O)CN2CCOCC2)c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C32H32FN3O5/c1-21-17-24(32(39)40-2)5-9-27(21)28(20-37)31(22-3-6-25(33)7-4-22)34-26-8-10-29-23(18-26)11-12-36(29)30(38)19-35-13-15-41-16-14-35/h3-10,17-18,20,34H,11-16,19H2,1-2H3/b31-28+
InChIKeyAGOBXOBFQGOKTP-CCFHIKDMSA-N
MW557.62 g/mol
LogP4.32
Rot. Bonds8

About 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

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 (PubChem CID 90210166) has the molecular formula C32H32FN3O5 and a molecular weight of 557.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID90210166
Molecular FormulaC32H32FN3O5
Molecular Weight557.62 g/mol
Exact Mass557.23
IUPAC Namemethyl 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
SMILESCOC(=O)c1ccc(/C(C=O)=C(/Nc2ccc3c(c2)CCN3C(=O)CN2CCOCC2)c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C32H32FN3O5/c1-21-17-24(32(39)40-2)5-9-27(21)28(20-37)31(22-3-6-25(33)7-4-22)34-26-8-10-29-23(18-26)11-12-36(29)30(38)19-35-13-15-41-16-14-35/h3-10,17-18,20,34H,11-16,19H2,1-2H3/b31-28+
InChIKeyAGOBXOBFQGOKTP-CCFHIKDMSA-N
XLogP4.32
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.62
LogP ≤ 54.32
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-(4-fluorophenyl)-1-[[1-(2-morpholin-4-ylacetyl)-2,3-dihydroindol-5-yl]amino]-3-oxoprop-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-(4-fluorophenyl)-1-[[1-(2-morpholin-4-ylacetyl)-2,3-dihydroindol-5-yl]amino]-3-oxoprop-1-en-2-yl]-3-methylbenzoate?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc(/C(C=O)=C(/Nc2ccc3c(c2)CCN3C(=O)CN2CCOCC2)c2ccc(F)cc2)c(C)c1.
What is the InChIKey of 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?
The InChIKey is AGOBXOBFQGOKTP-CCFHIKDMSA-N. The full InChI is InChI=1S/C32H32FN3O5/c1-21-17-24(32(39)40-2)5-9-27(21)28(20-37)31(22-3-6-25(33)7-4-22)34-26-8-10-29-23(18-26)11-12-36(29)30(38)19-35-13-15-41-16-14-35/h3-10,17-18,20,34H,11-16,19H2,1-2H3/b31-28+.
What are the key properties of 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?
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 has a molecular weight of 557.62 g/mol, XLogP of 4.32, 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-(4-fluorophenyl)-1-[[1-(2-morpholin-4-ylacetyl)-2,3-dihydroindol-5-yl]amino]-3-oxoprop-1-en-2-yl]-3-methylbenzoate is sourced from PubChem (CID 90210166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).