2-[3-[[3-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]propyl]-3H-isoindol-1-one

C27H33N3O3 — CID 177026422

IUPAC2-[3-[[3-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]propyl]-3H-isoindol-1-one
SMILESCOCCN1CCC[C@@H]1Cc1c[nH]c2ccc(OCCCN3Cc4ccccc4C3=O)cc12
InChIInChI=1S/C27H33N3O3/c1-32-15-13-29-11-4-7-22(29)16-21-18-28-26-10-9-23(17-25(21)26)33-14-5-12-30-19-20-6-2-3-8-24(20)27(30)31/h2-3,6,8-10,17-18,22,28H,4-5,7,11-16,19H2,1H3/t22-/m1/s1
InChIKeyGBZLYRVMHUJWFT-JOCHJYFZSA-N
MW447.58 g/mol
LogP4.25
Rot. Bonds10

About 2-[3-[[3-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]propyl]-3H-isoindol-1-one

2-[3-[[3-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]propyl]-3H-isoindol-1-one (PubChem CID 177026422) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is 2-[3-[[3-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]propyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[[3-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]propyl]-3H-isoindol-1-one
PubChem CID177026422
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name2-[3-[[3-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]propyl]-3H-isoindol-1-one
SMILESCOCCN1CCC[C@@H]1Cc1c[nH]c2ccc(OCCCN3Cc4ccccc4C3=O)cc12
InChIInChI=1S/C27H33N3O3/c1-32-15-13-29-11-4-7-22(29)16-21-18-28-26-10-9-23(17-25(21)26)33-14-5-12-30-19-20-6-2-3-8-24(20)27(30)31/h2-3,6,8-10,17-18,22,28H,4-5,7,11-16,19H2,1H3/t22-/m1/s1
InChIKeyGBZLYRVMHUJWFT-JOCHJYFZSA-N
XLogP4.25
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]propyl]-3H-isoindol-1-one?
The IUPAC name of 2-[3-[[3-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]propyl]-3H-isoindol-1-one (CID 177026422) is 2-[3-[[3-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]propyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[[3-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]propyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[[3-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]propyl]-3H-isoindol-1-one is COCCN1CCC[C@@H]1Cc1c[nH]c2ccc(OCCCN3Cc4ccccc4C3=O)cc12.
What is the InChIKey of 2-[3-[[3-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]propyl]-3H-isoindol-1-one?
The InChIKey is GBZLYRVMHUJWFT-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-32-15-13-29-11-4-7-22(29)16-21-18-28-26-10-9-23(17-25(21)26)33-14-5-12-30-19-20-6-2-3-8-24(20)27(30)31/h2-3,6,8-10,17-18,22,28H,4-5,7,11-16,19H2,1H3/t22-/m1/s1.
What are the key properties of 2-[3-[[3-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]propyl]-3H-isoindol-1-one?
2-[3-[[3-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]propyl]-3H-isoindol-1-one has a molecular weight of 447.58 g/mol, XLogP of 4.25, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]propyl]-3H-isoindol-1-one is sourced from PubChem (CID 177026422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).