methyl (2Z)-2-[1'-benzyl-2'-[(E)-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enyl]spiro[1H-indole-3,3'-pyrrolidine]-2-ylidene]acetate

C28H32N2O4 — CID 10344238

IUPACmethyl (2Z)-2-[1'-benzyl-2'-[(E)-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enyl]spiro[1H-indole-3,3'-pyrrolidine]-2-ylidene]acetate
SMILESCOC(=O)/C=C1\Nc2ccccc2C12CCN(Cc1ccccc1)C2/C=C/CC1(C)OCCO1
InChIInChI=1S/C28H32N2O4/c1-27(33-17-18-34-27)14-8-13-25-28(15-16-30(25)20-21-9-4-3-5-10-21)22-11-6-7-12-23(22)29-24(28)19-26(31)32-2/h3-13,19,25,29H,14-18,20H2,1-2H3/b13-8+,24-19-
InChIKeyFIQMFELNYNSMEL-PYBKPPLCSA-N
MW460.57 g/mol
LogP4.39
Rot. Bonds6

About methyl (2Z)-2-[1'-benzyl-2'-[(E)-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enyl]spiro[1H-indole-3,3'-pyrrolidine]-2-ylidene]acetate

methyl (2Z)-2-[1'-benzyl-2'-[(E)-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enyl]spiro[1H-indole-3,3'-pyrrolidine]-2-ylidene]acetate (PubChem CID 10344238) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is methyl (2Z)-2-[1'-benzyl-2'-[(E)-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enyl]spiro[1H-indole-3,3'-pyrrolidine]-2-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[1'-benzyl-2'-[(E)-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enyl]spiro[1H-indole-3,3'-pyrrolidine]-2-ylidene]acetate
PubChem CID10344238
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Namemethyl (2Z)-2-[1'-benzyl-2'-[(E)-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enyl]spiro[1H-indole-3,3'-pyrrolidine]-2-ylidene]acetate
SMILESCOC(=O)/C=C1\Nc2ccccc2C12CCN(Cc1ccccc1)C2/C=C/CC1(C)OCCO1
InChIInChI=1S/C28H32N2O4/c1-27(33-17-18-34-27)14-8-13-25-28(15-16-30(25)20-21-9-4-3-5-10-21)22-11-6-7-12-23(22)29-24(28)19-26(31)32-2/h3-13,19,25,29H,14-18,20H2,1-2H3/b13-8+,24-19-
InChIKeyFIQMFELNYNSMEL-PYBKPPLCSA-N
XLogP4.39
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[1'-benzyl-2'-[(E)-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enyl]spiro[1H-indole-3,3'-pyrrolidine]-2-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[1'-benzyl-2'-[(E)-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enyl]spiro[1H-indole-3,3'-pyrrolidine]-2-ylidene]acetate (CID 10344238) is methyl (2Z)-2-[1'-benzyl-2'-[(E)-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enyl]spiro[1H-indole-3,3'-pyrrolidine]-2-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[1'-benzyl-2'-[(E)-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enyl]spiro[1H-indole-3,3'-pyrrolidine]-2-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[1'-benzyl-2'-[(E)-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enyl]spiro[1H-indole-3,3'-pyrrolidine]-2-ylidene]acetate is COC(=O)/C=C1\Nc2ccccc2C12CCN(Cc1ccccc1)C2/C=C/CC1(C)OCCO1.
What is the InChIKey of methyl (2Z)-2-[1'-benzyl-2'-[(E)-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enyl]spiro[1H-indole-3,3'-pyrrolidine]-2-ylidene]acetate?
The InChIKey is FIQMFELNYNSMEL-PYBKPPLCSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-27(33-17-18-34-27)14-8-13-25-28(15-16-30(25)20-21-9-4-3-5-10-21)22-11-6-7-12-23(22)29-24(28)19-26(31)32-2/h3-13,19,25,29H,14-18,20H2,1-2H3/b13-8+,24-19-.
What are the key properties of methyl (2Z)-2-[1'-benzyl-2'-[(E)-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enyl]spiro[1H-indole-3,3'-pyrrolidine]-2-ylidene]acetate?
methyl (2Z)-2-[1'-benzyl-2'-[(E)-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enyl]spiro[1H-indole-3,3'-pyrrolidine]-2-ylidene]acetate has a molecular weight of 460.57 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[1'-benzyl-2'-[(E)-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enyl]spiro[1H-indole-3,3'-pyrrolidine]-2-ylidene]acetate is sourced from PubChem (CID 10344238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).