1-(3-ethynylanilino)-2,3-dihydro-1H-inden-4-ol

C17H15NO — CID 43636895

IUPAC1-(3-ethynylanilino)-2,3-dihydro-1H-inden-4-ol
SMILESC#Cc1cccc(NC2CCc3c(O)cccc32)c1
InChIInChI=1S/C17H15NO/c1-2-12-5-3-6-13(11-12)18-16-10-9-15-14(16)7-4-8-17(15)19/h1,3-8,11,16,18-19H,9-10H2
InChIKeyUXLACYUUQZHUCB-UHFFFAOYSA-N
MW249.31 g/mol
LogP3.47
Rot. Bonds2

About 1-(3-ethynylanilino)-2,3-dihydro-1H-inden-4-ol

1-(3-ethynylanilino)-2,3-dihydro-1H-inden-4-ol (PubChem CID 43636895) has the molecular formula C17H15NO and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-(3-ethynylanilino)-2,3-dihydro-1H-inden-4-ol.

Molecular Properties

Compound Name1-(3-ethynylanilino)-2,3-dihydro-1H-inden-4-ol
PubChem CID43636895
Molecular FormulaC17H15NO
Molecular Weight249.31 g/mol
Exact Mass249.12
IUPAC Name1-(3-ethynylanilino)-2,3-dihydro-1H-inden-4-ol
SMILESC#Cc1cccc(NC2CCc3c(O)cccc32)c1
InChIInChI=1S/C17H15NO/c1-2-12-5-3-6-13(11-12)18-16-10-9-15-14(16)7-4-8-17(15)19/h1,3-8,11,16,18-19H,9-10H2
InChIKeyUXLACYUUQZHUCB-UHFFFAOYSA-N
XLogP3.47
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-difluoroanilino)-2,3-dihydro-1H-inden-4-ol
CID 43637015
1-(4-iodoanilino)-2,3-dihydro-1H-inden-4-ol
CID 43637127
1-(4-bromo-3-fluoroanilino)-2,3-dihydro-1H-inden-4-ol
CID 65435898
4-[(4-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]benzenesulfonamide
CID 43636972
N-(3-ethynylphenyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43755542
trans-(1S,2S)-2-(3-ethynylanilino)cyclohexan-1-ol
CID 102730833
1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-2,3-dihydro-1H-inden-4-ol
CID 43637082
N-(3-ethynylphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 43522940
6-bromo-N-(3-ethynylphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 43755539
4-fluoro-N-(3-fluorophenyl)-2,3-dihydro-1H-inden-1-amine
CID 83067325
1-(3-fluoro-5-nitroanilino)-2,3-dihydro-1H-inden-4-ol
CID 107334564
1-[[6-(trifluoromethyl)-3-pyridinyl]amino]-2,3-dihydro-1H-inden-4-ol
CID 82794380

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethynylanilino)-2,3-dihydro-1H-inden-4-ol?
The IUPAC name of 1-(3-ethynylanilino)-2,3-dihydro-1H-inden-4-ol (CID 43636895) is 1-(3-ethynylanilino)-2,3-dihydro-1H-inden-4-ol.
What is the SMILES notation for 1-(3-ethynylanilino)-2,3-dihydro-1H-inden-4-ol?
The canonical SMILES for 1-(3-ethynylanilino)-2,3-dihydro-1H-inden-4-ol is C#Cc1cccc(NC2CCc3c(O)cccc32)c1.
What is the InChIKey of 1-(3-ethynylanilino)-2,3-dihydro-1H-inden-4-ol?
The InChIKey is UXLACYUUQZHUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO/c1-2-12-5-3-6-13(11-12)18-16-10-9-15-14(16)7-4-8-17(15)19/h1,3-8,11,16,18-19H,9-10H2.
What are the key properties of 1-(3-ethynylanilino)-2,3-dihydro-1H-inden-4-ol?
1-(3-ethynylanilino)-2,3-dihydro-1H-inden-4-ol has a molecular weight of 249.31 g/mol, XLogP of 3.47, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethynylanilino)-2,3-dihydro-1H-inden-4-ol is sourced from PubChem (CID 43636895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).