(4,4-difluoro-2-methylidene-5-morpholin-4-yl-5-oxopentyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

C29H29ClF2N2O6 — CID 168720270

IUPAC(4,4-difluoro-2-methylidene-5-morpholin-4-yl-5-oxopentyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
SMILESC=C(COC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12)CC(F)(F)C(=O)N1CCOCC1
InChIInChI=1S/C29H29ClF2N2O6/c1-18(16-29(31,32)28(37)33-10-12-39-13-11-33)17-40-26(35)15-23-19(2)34(25-9-8-22(38-3)14-24(23)25)27(36)20-4-6-21(30)7-5-20/h4-9,14H,1,10-13,15-17H2,2-3H3
InChIKeyVEEHUVZEGXHELK-UHFFFAOYSA-N
MW575.01 g/mol
LogP4.83
Rot. Bonds9

About (4,4-difluoro-2-methylidene-5-morpholin-4-yl-5-oxopentyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

(4,4-difluoro-2-methylidene-5-morpholin-4-yl-5-oxopentyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate (PubChem CID 168720270) has the molecular formula C29H29ClF2N2O6 and a molecular weight of 575.01 g/mol. Its IUPAC name is (4,4-difluoro-2-methylidene-5-morpholin-4-yl-5-oxopentyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate.

Molecular Properties

Compound Name(4,4-difluoro-2-methylidene-5-morpholin-4-yl-5-oxopentyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
PubChem CID168720270
Molecular FormulaC29H29ClF2N2O6
Molecular Weight575.01 g/mol
Exact Mass574.17
IUPAC Name(4,4-difluoro-2-methylidene-5-morpholin-4-yl-5-oxopentyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
SMILESC=C(COC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12)CC(F)(F)C(=O)N1CCOCC1
InChIInChI=1S/C29H29ClF2N2O6/c1-18(16-29(31,32)28(37)33-10-12-39-13-11-33)17-40-26(35)15-23-19(2)34(25-9-8-22(38-3)14-24(23)25)27(36)20-4-6-21(30)7-5-20/h4-9,14H,1,10-13,15-17H2,2-3H3
InChIKeyVEEHUVZEGXHELK-UHFFFAOYSA-N
XLogP4.83
TPSA87.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.01
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluoro-2-methylidene-5-morpholin-4-yl-5-oxopentyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The IUPAC name of (4,4-difluoro-2-methylidene-5-morpholin-4-yl-5-oxopentyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate (CID 168720270) is (4,4-difluoro-2-methylidene-5-morpholin-4-yl-5-oxopentyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate.
What is the SMILES notation for (4,4-difluoro-2-methylidene-5-morpholin-4-yl-5-oxopentyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The canonical SMILES for (4,4-difluoro-2-methylidene-5-morpholin-4-yl-5-oxopentyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate is C=C(COC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12)CC(F)(F)C(=O)N1CCOCC1.
What is the InChIKey of (4,4-difluoro-2-methylidene-5-morpholin-4-yl-5-oxopentyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The InChIKey is VEEHUVZEGXHELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF2N2O6/c1-18(16-29(31,32)28(37)33-10-12-39-13-11-33)17-40-26(35)15-23-19(2)34(25-9-8-22(38-3)14-24(23)25)27(36)20-4-6-21(30)7-5-20/h4-9,14H,1,10-13,15-17H2,2-3H3.
What are the key properties of (4,4-difluoro-2-methylidene-5-morpholin-4-yl-5-oxopentyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
(4,4-difluoro-2-methylidene-5-morpholin-4-yl-5-oxopentyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate has a molecular weight of 575.01 g/mol, XLogP of 4.83, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoro-2-methylidene-5-morpholin-4-yl-5-oxopentyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate is sourced from PubChem (CID 168720270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).