4-phenylmethoxy-3-(2,2,5,5-tetradeuteriopyrrolidin-3-yl)-1H-indole

C19H20N2O — CID 163393950

IUPAC4-phenylmethoxy-3-(2,2,5,5-tetradeuteriopyrrolidin-3-yl)-1H-indole
SMILES[2H]C1([2H])CC(c2c[nH]c3cccc(OCc4ccccc4)c23)C([2H])([2H])N1
InChIInChI=1S/C19H20N2O/c1-2-5-14(6-3-1)13-22-18-8-4-7-17-19(18)16(12-21-17)15-9-10-20-11-15/h1-8,12,15,20-21H,9-11,13H2/i10D2,11D2
InChIKeyMSTHTTCLMDWCHR-MKQHWYKPSA-N
MW296.41 g/mol
LogP3.82
Rot. Bonds4

About 4-phenylmethoxy-3-(2,2,5,5-tetradeuteriopyrrolidin-3-yl)-1H-indole

4-phenylmethoxy-3-(2,2,5,5-tetradeuteriopyrrolidin-3-yl)-1H-indole (PubChem CID 163393950) has the molecular formula C19H20N2O and a molecular weight of 296.41 g/mol. Its IUPAC name is 4-phenylmethoxy-3-(2,2,5,5-tetradeuteriopyrrolidin-3-yl)-1H-indole.

Molecular Properties

Compound Name4-phenylmethoxy-3-(2,2,5,5-tetradeuteriopyrrolidin-3-yl)-1H-indole
PubChem CID163393950
Molecular FormulaC19H20N2O
Molecular Weight296.41 g/mol
Exact Mass296.18
IUPAC Name4-phenylmethoxy-3-(2,2,5,5-tetradeuteriopyrrolidin-3-yl)-1H-indole
SMILES[2H]C1([2H])CC(c2c[nH]c3cccc(OCc4ccccc4)c23)C([2H])([2H])N1
InChIInChI=1S/C19H20N2O/c1-2-5-14(6-3-1)13-22-18-8-4-7-17-19(18)16(12-21-17)15-9-10-20-11-15/h1-8,12,15,20-21H,9-11,13H2/i10D2,11D2
InChIKeyMSTHTTCLMDWCHR-MKQHWYKPSA-N
XLogP3.82
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-phenylmethoxy-3-(2,2,5,5-tetradeuteriopyrrolidin-3-yl)-1H-indole?
The IUPAC name of 4-phenylmethoxy-3-(2,2,5,5-tetradeuteriopyrrolidin-3-yl)-1H-indole (CID 163393950) is 4-phenylmethoxy-3-(2,2,5,5-tetradeuteriopyrrolidin-3-yl)-1H-indole.
What is the SMILES notation for 4-phenylmethoxy-3-(2,2,5,5-tetradeuteriopyrrolidin-3-yl)-1H-indole?
The canonical SMILES for 4-phenylmethoxy-3-(2,2,5,5-tetradeuteriopyrrolidin-3-yl)-1H-indole is [2H]C1([2H])CC(c2c[nH]c3cccc(OCc4ccccc4)c23)C([2H])([2H])N1.
What is the InChIKey of 4-phenylmethoxy-3-(2,2,5,5-tetradeuteriopyrrolidin-3-yl)-1H-indole?
The InChIKey is MSTHTTCLMDWCHR-MKQHWYKPSA-N. The full InChI is InChI=1S/C19H20N2O/c1-2-5-14(6-3-1)13-22-18-8-4-7-17-19(18)16(12-21-17)15-9-10-20-11-15/h1-8,12,15,20-21H,9-11,13H2/i10D2,11D2.
What are the key properties of 4-phenylmethoxy-3-(2,2,5,5-tetradeuteriopyrrolidin-3-yl)-1H-indole?
4-phenylmethoxy-3-(2,2,5,5-tetradeuteriopyrrolidin-3-yl)-1H-indole has a molecular weight of 296.41 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylmethoxy-3-(2,2,5,5-tetradeuteriopyrrolidin-3-yl)-1H-indole is sourced from PubChem (CID 163393950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).