(1S,2R)-1-methyl-2-(2-phenylethynyl)-2,3-dihydro-1H-indene

C18H16 — CID 102007304

IUPAC(1S,2R)-1-methyl-2-(2-phenylethynyl)-2,3-dihydro-1H-indene
SMILESC[C@@H]1c2ccccc2C[C@H]1C#Cc1ccccc1
InChIInChI=1S/C18H16/c1-14-16(12-11-15-7-3-2-4-8-15)13-17-9-5-6-10-18(14)17/h2-10,14,16H,13H2,1H3/t14-,16+/m0/s1
InChIKeyVQVKQYDVONSANQ-GOEBONIOSA-N
MW232.33 g/mol
LogP4.01
Rot. Bonds

About (1S,2R)-1-methyl-2-(2-phenylethynyl)-2,3-dihydro-1H-indene

(1S,2R)-1-methyl-2-(2-phenylethynyl)-2,3-dihydro-1H-indene (PubChem CID 102007304) has the molecular formula C18H16 and a molecular weight of 232.33 g/mol. Its IUPAC name is (1S,2R)-1-methyl-2-(2-phenylethynyl)-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name(1S,2R)-1-methyl-2-(2-phenylethynyl)-2,3-dihydro-1H-indene
PubChem CID102007304
Molecular FormulaC18H16
Molecular Weight232.33 g/mol
Exact Mass232.13
IUPAC Name(1S,2R)-1-methyl-2-(2-phenylethynyl)-2,3-dihydro-1H-indene
SMILESC[C@@H]1c2ccccc2C[C@H]1C#Cc1ccccc1
InChIInChI=1S/C18H16/c1-14-16(12-11-15-7-3-2-4-8-15)13-17-9-5-6-10-18(14)17/h2-10,14,16H,13H2,1H3/t14-,16+/m0/s1
InChIKeyVQVKQYDVONSANQ-GOEBONIOSA-N
XLogP4.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R)-2-[2-(cyclohexen-1-yl)ethynyl]-1-methyl-2,3-dihydro-1H-indene
CID 102007306
(1S)-1-methyl-2,3-dihydro-1H-inden-2-ol
CID 89059414
(1S,2S)-1,2-dimethyl-2,3-dihydro-1H-indene;ethane;methane
CID 157409915
(1S,2R)-1-methyl-2,3-dihydro-1H-inden-2-amine;hydrochloride
CID 122155821
3-methyl-4-(2-phenylethynyl)oxetan-2-one
CID 102261327
3-methyl-4-[(1S,2S)-2-(2-phenylethynyl)cyclopropyl]-6-pyrimidin-5-ylpyridazine
CID 175696139
[(1S,2R)-1-methyl-2,3-dihydro-1H-inden-2-yl]-phenylmethanone
CID 15420517
[(1S,2S)-2-(2-phenylethynyl)cyclopropyl]methanol
CID 130933297
(13R,15S)-13,15-bis(2-phenylethynyl)-14-oxatetracyclo[8.7.2.04,16.07,12]nonadeca-1(17),2,4(16),7(12),8,10-hexaene
CID 11293886
(2S)-1-methyl-2-pentan-3-yl-2,3-dihydro-1H-indene
CID 163961847
1-methyl-2,3-dihydro-1H-indene-2-sulfonyl chloride
CID 164654698
2-(5-methylcyclohexa-1,3-dien-1-yl)ethynylbenzene
CID 15394481

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-methyl-2-(2-phenylethynyl)-2,3-dihydro-1H-indene?
The IUPAC name of (1S,2R)-1-methyl-2-(2-phenylethynyl)-2,3-dihydro-1H-indene (CID 102007304) is (1S,2R)-1-methyl-2-(2-phenylethynyl)-2,3-dihydro-1H-indene.
What is the SMILES notation for (1S,2R)-1-methyl-2-(2-phenylethynyl)-2,3-dihydro-1H-indene?
The canonical SMILES for (1S,2R)-1-methyl-2-(2-phenylethynyl)-2,3-dihydro-1H-indene is C[C@@H]1c2ccccc2C[C@H]1C#Cc1ccccc1.
What is the InChIKey of (1S,2R)-1-methyl-2-(2-phenylethynyl)-2,3-dihydro-1H-indene?
The InChIKey is VQVKQYDVONSANQ-GOEBONIOSA-N. The full InChI is InChI=1S/C18H16/c1-14-16(12-11-15-7-3-2-4-8-15)13-17-9-5-6-10-18(14)17/h2-10,14,16H,13H2,1H3/t14-,16+/m0/s1.
What are the key properties of (1S,2R)-1-methyl-2-(2-phenylethynyl)-2,3-dihydro-1H-indene?
(1S,2R)-1-methyl-2-(2-phenylethynyl)-2,3-dihydro-1H-indene has a molecular weight of 232.33 g/mol, XLogP of 4.01, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-methyl-2-(2-phenylethynyl)-2,3-dihydro-1H-indene is sourced from PubChem (CID 102007304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).