(2S)-2-deuterio-3,3-dimethyl-2-phenyl-1H-indole

C16H17N — CID 102592929

IUPAC(2S)-2-deuterio-3,3-dimethyl-2-phenyl-1H-indole
SMILES[2H][C@@]1(c2ccccc2)Nc2ccccc2C1(C)C
InChIInChI=1S/C16H17N/c1-16(2)13-10-6-7-11-14(13)17-15(16)12-8-4-3-5-9-12/h3-11,15,17H,1-2H3/t15-/m0/s1/i15D
InChIKeyGBOHOKPJIMHHAH-IPAYDBEPSA-N
MW224.33 g/mol
LogP4.13
Rot. Bonds1

About (2S)-2-deuterio-3,3-dimethyl-2-phenyl-1H-indole

(2S)-2-deuterio-3,3-dimethyl-2-phenyl-1H-indole (PubChem CID 102592929) has the molecular formula C16H17N and a molecular weight of 224.33 g/mol. Its IUPAC name is (2S)-2-deuterio-3,3-dimethyl-2-phenyl-1H-indole.

Molecular Properties

Compound Name(2S)-2-deuterio-3,3-dimethyl-2-phenyl-1H-indole
PubChem CID102592929
Molecular FormulaC16H17N
Molecular Weight224.33 g/mol
Exact Mass224.14
IUPAC Name(2S)-2-deuterio-3,3-dimethyl-2-phenyl-1H-indole
SMILES[2H][C@@]1(c2ccccc2)Nc2ccccc2C1(C)C
InChIInChI=1S/C16H17N/c1-16(2)13-10-6-7-11-14(13)17-15(16)12-8-4-3-5-9-12/h3-11,15,17H,1-2H3/t15-/m0/s1/i15D
InChIKeyGBOHOKPJIMHHAH-IPAYDBEPSA-N
XLogP4.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-deuterio-3,3-dimethyl-2-phenyl-1H-indole?
The IUPAC name of (2S)-2-deuterio-3,3-dimethyl-2-phenyl-1H-indole (CID 102592929) is (2S)-2-deuterio-3,3-dimethyl-2-phenyl-1H-indole.
What is the SMILES notation for (2S)-2-deuterio-3,3-dimethyl-2-phenyl-1H-indole?
The canonical SMILES for (2S)-2-deuterio-3,3-dimethyl-2-phenyl-1H-indole is [2H][C@@]1(c2ccccc2)Nc2ccccc2C1(C)C.
What is the InChIKey of (2S)-2-deuterio-3,3-dimethyl-2-phenyl-1H-indole?
The InChIKey is GBOHOKPJIMHHAH-IPAYDBEPSA-N. The full InChI is InChI=1S/C16H17N/c1-16(2)13-10-6-7-11-14(13)17-15(16)12-8-4-3-5-9-12/h3-11,15,17H,1-2H3/t15-/m0/s1/i15D.
What are the key properties of (2S)-2-deuterio-3,3-dimethyl-2-phenyl-1H-indole?
(2S)-2-deuterio-3,3-dimethyl-2-phenyl-1H-indole has a molecular weight of 224.33 g/mol, XLogP of 4.13, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-deuterio-3,3-dimethyl-2-phenyl-1H-indole is sourced from PubChem (CID 102592929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).