2-(3,4-dimethoxyphenyl)-1-(3-phenoxy-2-pyrrolidin-1-ylpropyl)-2,3-dihydroindole

C29H34N2O3 — CID 23045454

IUPAC2-(3,4-dimethoxyphenyl)-1-(3-phenoxy-2-pyrrolidin-1-ylpropyl)-2,3-dihydroindole
SMILESCOc1ccc(C2Cc3ccccc3N2CC(COc2ccccc2)N2CCCC2)cc1OC
InChIInChI=1S/C29H34N2O3/c1-32-28-15-14-23(19-29(28)33-2)27-18-22-10-6-7-13-26(22)31(27)20-24(30-16-8-9-17-30)21-34-25-11-4-3-5-12-25/h3-7,10-15,19,24,27H,8-9,16-18,20-21H2,1-2H3
InChIKeyLQBUBXHXXWHOBJ-UHFFFAOYSA-N
MW458.60 g/mol
LogP5.35
Rot. Bonds9

About 2-(3,4-dimethoxyphenyl)-1-(3-phenoxy-2-pyrrolidin-1-ylpropyl)-2,3-dihydroindole

2-(3,4-dimethoxyphenyl)-1-(3-phenoxy-2-pyrrolidin-1-ylpropyl)-2,3-dihydroindole (PubChem CID 23045454) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-(3-phenoxy-2-pyrrolidin-1-ylpropyl)-2,3-dihydroindole.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-(3-phenoxy-2-pyrrolidin-1-ylpropyl)-2,3-dihydroindole
PubChem CID23045454
Molecular FormulaC29H34N2O3
Molecular Weight458.60 g/mol
Exact Mass458.26
IUPAC Name2-(3,4-dimethoxyphenyl)-1-(3-phenoxy-2-pyrrolidin-1-ylpropyl)-2,3-dihydroindole
SMILESCOc1ccc(C2Cc3ccccc3N2CC(COc2ccccc2)N2CCCC2)cc1OC
InChIInChI=1S/C29H34N2O3/c1-32-28-15-14-23(19-29(28)33-2)27-18-22-10-6-7-13-26(22)31(27)20-24(30-16-8-9-17-30)21-34-25-11-4-3-5-12-25/h3-7,10-15,19,24,27H,8-9,16-18,20-21H2,1-2H3
InChIKeyLQBUBXHXXWHOBJ-UHFFFAOYSA-N
XLogP5.35
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-(3-phenoxy-2-pyrrolidin-1-ylpropyl)-2,3-dihydroindole?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-(3-phenoxy-2-pyrrolidin-1-ylpropyl)-2,3-dihydroindole (CID 23045454) is 2-(3,4-dimethoxyphenyl)-1-(3-phenoxy-2-pyrrolidin-1-ylpropyl)-2,3-dihydroindole.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-(3-phenoxy-2-pyrrolidin-1-ylpropyl)-2,3-dihydroindole?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-(3-phenoxy-2-pyrrolidin-1-ylpropyl)-2,3-dihydroindole is COc1ccc(C2Cc3ccccc3N2CC(COc2ccccc2)N2CCCC2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-(3-phenoxy-2-pyrrolidin-1-ylpropyl)-2,3-dihydroindole?
The InChIKey is LQBUBXHXXWHOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-32-28-15-14-23(19-29(28)33-2)27-18-22-10-6-7-13-26(22)31(27)20-24(30-16-8-9-17-30)21-34-25-11-4-3-5-12-25/h3-7,10-15,19,24,27H,8-9,16-18,20-21H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-(3-phenoxy-2-pyrrolidin-1-ylpropyl)-2,3-dihydroindole?
2-(3,4-dimethoxyphenyl)-1-(3-phenoxy-2-pyrrolidin-1-ylpropyl)-2,3-dihydroindole has a molecular weight of 458.60 g/mol, XLogP of 5.35, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-(3-phenoxy-2-pyrrolidin-1-ylpropyl)-2,3-dihydroindole is sourced from PubChem (CID 23045454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).