methyl 3-[4-[1-[2-(2-phenyl-1H-indol-3-yl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate

C30H30N2O2 — CID 67158469

IUPACmethyl 3-[4-[1-[2-(2-phenyl-1H-indol-3-yl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(C2CCCN2CCc2c(-c3ccccc3)[nH]c3ccccc23)cc1
InChIInChI=1S/C30H30N2O2/c1-34-29(33)18-15-22-13-16-23(17-14-22)28-12-7-20-32(28)21-19-26-25-10-5-6-11-27(25)31-30(26)24-8-3-2-4-9-24/h2-6,8-11,13-18,28,31H,7,12,19-21H2,1H3
InChIKeyUIQAGNLHJGJEKB-UHFFFAOYSA-N
MW450.58 g/mol
LogP6.40
Rot. Bonds7

About methyl 3-[4-[1-[2-(2-phenyl-1H-indol-3-yl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate

methyl 3-[4-[1-[2-(2-phenyl-1H-indol-3-yl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate (PubChem CID 67158469) has the molecular formula C30H30N2O2 and a molecular weight of 450.58 g/mol. Its IUPAC name is methyl 3-[4-[1-[2-(2-phenyl-1H-indol-3-yl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-[1-[2-(2-phenyl-1H-indol-3-yl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate
PubChem CID67158469
Molecular FormulaC30H30N2O2
Molecular Weight450.58 g/mol
Exact Mass450.23
IUPAC Namemethyl 3-[4-[1-[2-(2-phenyl-1H-indol-3-yl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(C2CCCN2CCc2c(-c3ccccc3)[nH]c3ccccc23)cc1
InChIInChI=1S/C30H30N2O2/c1-34-29(33)18-15-22-13-16-23(17-14-22)28-12-7-20-32(28)21-19-26-25-10-5-6-11-27(25)31-30(26)24-8-3-2-4-9-24/h2-6,8-11,13-18,28,31H,7,12,19-21H2,1H3
InChIKeyUIQAGNLHJGJEKB-UHFFFAOYSA-N
XLogP6.40
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[1-[2-(2-phenyl-1H-indol-3-yl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[4-[1-[2-(2-phenyl-1H-indol-3-yl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate (CID 67158469) is methyl 3-[4-[1-[2-(2-phenyl-1H-indol-3-yl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[4-[1-[2-(2-phenyl-1H-indol-3-yl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[4-[1-[2-(2-phenyl-1H-indol-3-yl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate is COC(=O)C=Cc1ccc(C2CCCN2CCc2c(-c3ccccc3)[nH]c3ccccc23)cc1.
What is the InChIKey of methyl 3-[4-[1-[2-(2-phenyl-1H-indol-3-yl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate?
The InChIKey is UIQAGNLHJGJEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O2/c1-34-29(33)18-15-22-13-16-23(17-14-22)28-12-7-20-32(28)21-19-26-25-10-5-6-11-27(25)31-30(26)24-8-3-2-4-9-24/h2-6,8-11,13-18,28,31H,7,12,19-21H2,1H3.
What are the key properties of methyl 3-[4-[1-[2-(2-phenyl-1H-indol-3-yl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate?
methyl 3-[4-[1-[2-(2-phenyl-1H-indol-3-yl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate has a molecular weight of 450.58 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[1-[2-(2-phenyl-1H-indol-3-yl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 67158469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).