(1S,2R)-1,2-dideuterio-10-(2-phenylindol-1-yl)-1-pyridin-3-yldecan-3-one

C29H32N2O — CID 157269694

IUPAC(1S,2R)-1,2-dideuterio-10-(2-phenylindol-1-yl)-1-pyridin-3-yldecan-3-one
SMILES[2H][C@H](c1cccnc1)[C@@H]([2H])C(=O)CCCCCCCn1c(-c2ccccc2)cc2ccccc21
InChIInChI=1S/C29H32N2O/c32-27(19-18-24-12-11-20-30-23-24)16-7-2-1-3-10-21-31-28-17-9-8-15-26(28)22-29(31)25-13-5-4-6-14-25/h4-6,8-9,11-15,17,20,22-23H,1-3,7,10,16,18-19,21H2/i18D,19D/t18-,19+/m0/s1
InChIKeyAYJWQMUBVWYTSX-HJAJIKKWSA-N
MW426.60 g/mol
LogP7.25
Rot. Bonds12

About (1S,2R)-1,2-dideuterio-10-(2-phenylindol-1-yl)-1-pyridin-3-yldecan-3-one

(1S,2R)-1,2-dideuterio-10-(2-phenylindol-1-yl)-1-pyridin-3-yldecan-3-one (PubChem CID 157269694) has the molecular formula C29H32N2O and a molecular weight of 426.60 g/mol. Its IUPAC name is (1S,2R)-1,2-dideuterio-10-(2-phenylindol-1-yl)-1-pyridin-3-yldecan-3-one.

Molecular Properties

Compound Name(1S,2R)-1,2-dideuterio-10-(2-phenylindol-1-yl)-1-pyridin-3-yldecan-3-one
PubChem CID157269694
Molecular FormulaC29H32N2O
Molecular Weight426.60 g/mol
Exact Mass426.26
IUPAC Name(1S,2R)-1,2-dideuterio-10-(2-phenylindol-1-yl)-1-pyridin-3-yldecan-3-one
SMILES[2H][C@H](c1cccnc1)[C@@H]([2H])C(=O)CCCCCCCn1c(-c2ccccc2)cc2ccccc21
InChIInChI=1S/C29H32N2O/c32-27(19-18-24-12-11-20-30-23-24)16-7-2-1-3-10-21-31-28-17-9-8-15-26(28)22-29(31)25-13-5-4-6-14-25/h4-6,8-9,11-15,17,20,22-23H,1-3,7,10,16,18-19,21H2/i18D,19D/t18-,19+/m0/s1
InChIKeyAYJWQMUBVWYTSX-HJAJIKKWSA-N
XLogP7.25
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (1S,2R)-1,2-dideuterio-10-(2-phenylindol-1-yl)-1-pyridin-3-yldecan-3-one?
The IUPAC name of (1S,2R)-1,2-dideuterio-10-(2-phenylindol-1-yl)-1-pyridin-3-yldecan-3-one (CID 157269694) is (1S,2R)-1,2-dideuterio-10-(2-phenylindol-1-yl)-1-pyridin-3-yldecan-3-one.
What is the SMILES notation for (1S,2R)-1,2-dideuterio-10-(2-phenylindol-1-yl)-1-pyridin-3-yldecan-3-one?
The canonical SMILES for (1S,2R)-1,2-dideuterio-10-(2-phenylindol-1-yl)-1-pyridin-3-yldecan-3-one is [2H][C@H](c1cccnc1)[C@@H]([2H])C(=O)CCCCCCCn1c(-c2ccccc2)cc2ccccc21.
What is the InChIKey of (1S,2R)-1,2-dideuterio-10-(2-phenylindol-1-yl)-1-pyridin-3-yldecan-3-one?
The InChIKey is AYJWQMUBVWYTSX-HJAJIKKWSA-N. The full InChI is InChI=1S/C29H32N2O/c32-27(19-18-24-12-11-20-30-23-24)16-7-2-1-3-10-21-31-28-17-9-8-15-26(28)22-29(31)25-13-5-4-6-14-25/h4-6,8-9,11-15,17,20,22-23H,1-3,7,10,16,18-19,21H2/i18D,19D/t18-,19+/m0/s1.
What are the key properties of (1S,2R)-1,2-dideuterio-10-(2-phenylindol-1-yl)-1-pyridin-3-yldecan-3-one?
(1S,2R)-1,2-dideuterio-10-(2-phenylindol-1-yl)-1-pyridin-3-yldecan-3-one has a molecular weight of 426.60 g/mol, XLogP of 7.25, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1,2-dideuterio-10-(2-phenylindol-1-yl)-1-pyridin-3-yldecan-3-one is sourced from PubChem (CID 157269694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).