(2S,3R)-2-imidazol-1-yl-3-methyl-2,3-dihydroinden-1-one

C13H12N2O — CID 70456642

IUPAC(2S,3R)-2-imidazol-1-yl-3-methyl-2,3-dihydroinden-1-one
SMILESC[C@@H]1c2ccccc2C(=O)[C@H]1n1ccnc1
InChIInChI=1S/C13H12N2O/c1-9-10-4-2-3-5-11(10)13(16)12(9)15-7-6-14-8-15/h2-9,12H,1H3/t9-,12+/m1/s1
InChIKeyWPPVLZXCPGRMQP-SKDRFNHKSA-N
MW212.25 g/mol
LogP2.42
Rot. Bonds1

About (2S,3R)-2-imidazol-1-yl-3-methyl-2,3-dihydroinden-1-one

(2S,3R)-2-imidazol-1-yl-3-methyl-2,3-dihydroinden-1-one (PubChem CID 70456642) has the molecular formula C13H12N2O and a molecular weight of 212.25 g/mol. Its IUPAC name is (2S,3R)-2-imidazol-1-yl-3-methyl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name(2S,3R)-2-imidazol-1-yl-3-methyl-2,3-dihydroinden-1-one
PubChem CID70456642
Molecular FormulaC13H12N2O
Molecular Weight212.25 g/mol
Exact Mass212.09
IUPAC Name(2S,3R)-2-imidazol-1-yl-3-methyl-2,3-dihydroinden-1-one
SMILESC[C@@H]1c2ccccc2C(=O)[C@H]1n1ccnc1
InChIInChI=1S/C13H12N2O/c1-9-10-4-2-3-5-11(10)13(16)12(9)15-7-6-14-8-15/h2-9,12H,1H3/t9-,12+/m1/s1
InChIKeyWPPVLZXCPGRMQP-SKDRFNHKSA-N
XLogP2.42
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-imidazol-1-yl-3-methyl-2,3-dihydroinden-1-one?
The IUPAC name of (2S,3R)-2-imidazol-1-yl-3-methyl-2,3-dihydroinden-1-one (CID 70456642) is (2S,3R)-2-imidazol-1-yl-3-methyl-2,3-dihydroinden-1-one.
What is the SMILES notation for (2S,3R)-2-imidazol-1-yl-3-methyl-2,3-dihydroinden-1-one?
The canonical SMILES for (2S,3R)-2-imidazol-1-yl-3-methyl-2,3-dihydroinden-1-one is C[C@@H]1c2ccccc2C(=O)[C@H]1n1ccnc1.
What is the InChIKey of (2S,3R)-2-imidazol-1-yl-3-methyl-2,3-dihydroinden-1-one?
The InChIKey is WPPVLZXCPGRMQP-SKDRFNHKSA-N. The full InChI is InChI=1S/C13H12N2O/c1-9-10-4-2-3-5-11(10)13(16)12(9)15-7-6-14-8-15/h2-9,12H,1H3/t9-,12+/m1/s1.
What are the key properties of (2S,3R)-2-imidazol-1-yl-3-methyl-2,3-dihydroinden-1-one?
(2S,3R)-2-imidazol-1-yl-3-methyl-2,3-dihydroinden-1-one has a molecular weight of 212.25 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-imidazol-1-yl-3-methyl-2,3-dihydroinden-1-one is sourced from PubChem (CID 70456642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).