methyl 4-(1,1'-dimethylspiro[2H-indole-3,3'-pyrrolidine]-5-yl)but-3-enoate

C18H24N2O2 — CID 162287123

IUPACmethyl 4-(1,1'-dimethylspiro[2H-indole-3,3'-pyrrolidine]-5-yl)but-3-enoate
SMILESCOC(=O)CC=Cc1ccc2c(c1)C1(CCN(C)C1)CN2C
InChIInChI=1S/C18H24N2O2/c1-19-10-9-18(12-19)13-20(2)16-8-7-14(11-15(16)18)5-4-6-17(21)22-3/h4-5,7-8,11H,6,9-10,12-13H2,1-3H3
InChIKeyPJWRPJABJNQANT-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.29
Rot. Bonds3

About methyl 4-(1,1'-dimethylspiro[2H-indole-3,3'-pyrrolidine]-5-yl)but-3-enoate

methyl 4-(1,1'-dimethylspiro[2H-indole-3,3'-pyrrolidine]-5-yl)but-3-enoate (PubChem CID 162287123) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is methyl 4-(1,1'-dimethylspiro[2H-indole-3,3'-pyrrolidine]-5-yl)but-3-enoate.

Molecular Properties

Compound Namemethyl 4-(1,1'-dimethylspiro[2H-indole-3,3'-pyrrolidine]-5-yl)but-3-enoate
PubChem CID162287123
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Namemethyl 4-(1,1'-dimethylspiro[2H-indole-3,3'-pyrrolidine]-5-yl)but-3-enoate
SMILESCOC(=O)CC=Cc1ccc2c(c1)C1(CCN(C)C1)CN2C
InChIInChI=1S/C18H24N2O2/c1-19-10-9-18(12-19)13-20(2)16-8-7-14(11-15(16)18)5-4-6-17(21)22-3/h4-5,7-8,11H,6,9-10,12-13H2,1-3H3
InChIKeyPJWRPJABJNQANT-UHFFFAOYSA-N
XLogP2.29
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,1'-dimethylspiro[2H-indole-3,3'-pyrrolidine]-5-yl)but-3-enoate?
The IUPAC name of methyl 4-(1,1'-dimethylspiro[2H-indole-3,3'-pyrrolidine]-5-yl)but-3-enoate (CID 162287123) is methyl 4-(1,1'-dimethylspiro[2H-indole-3,3'-pyrrolidine]-5-yl)but-3-enoate.
What is the SMILES notation for methyl 4-(1,1'-dimethylspiro[2H-indole-3,3'-pyrrolidine]-5-yl)but-3-enoate?
The canonical SMILES for methyl 4-(1,1'-dimethylspiro[2H-indole-3,3'-pyrrolidine]-5-yl)but-3-enoate is COC(=O)CC=Cc1ccc2c(c1)C1(CCN(C)C1)CN2C.
What is the InChIKey of methyl 4-(1,1'-dimethylspiro[2H-indole-3,3'-pyrrolidine]-5-yl)but-3-enoate?
The InChIKey is PJWRPJABJNQANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-19-10-9-18(12-19)13-20(2)16-8-7-14(11-15(16)18)5-4-6-17(21)22-3/h4-5,7-8,11H,6,9-10,12-13H2,1-3H3.
What are the key properties of methyl 4-(1,1'-dimethylspiro[2H-indole-3,3'-pyrrolidine]-5-yl)but-3-enoate?
methyl 4-(1,1'-dimethylspiro[2H-indole-3,3'-pyrrolidine]-5-yl)but-3-enoate has a molecular weight of 300.40 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,1'-dimethylspiro[2H-indole-3,3'-pyrrolidine]-5-yl)but-3-enoate is sourced from PubChem (CID 162287123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).