2,6,6-trimethyl-1-pent-3-ynyl-5,7-dihydro-4H-indol-4-ol

C16H23NO — CID 116645351

IUPAC2,6,6-trimethyl-1-pent-3-ynyl-5,7-dihydro-4H-indol-4-ol
SMILESCC#CCCn1c(C)cc2c1CC(C)(C)CC2O
InChIInChI=1S/C16H23NO/c1-5-6-7-8-17-12(2)9-13-14(17)10-16(3,4)11-15(13)18/h9,15,18H,7-8,10-11H2,1-4H3
InChIKeyUPAPZFCQYIVHOC-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.22
Rot. Bonds2

About 2,6,6-trimethyl-1-pent-3-ynyl-5,7-dihydro-4H-indol-4-ol

2,6,6-trimethyl-1-pent-3-ynyl-5,7-dihydro-4H-indol-4-ol (PubChem CID 116645351) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 2,6,6-trimethyl-1-pent-3-ynyl-5,7-dihydro-4H-indol-4-ol.

Molecular Properties

Compound Name2,6,6-trimethyl-1-pent-3-ynyl-5,7-dihydro-4H-indol-4-ol
PubChem CID116645351
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name2,6,6-trimethyl-1-pent-3-ynyl-5,7-dihydro-4H-indol-4-ol
SMILESCC#CCCn1c(C)cc2c1CC(C)(C)CC2O
InChIInChI=1S/C16H23NO/c1-5-6-7-8-17-12(2)9-13-14(17)10-16(3,4)11-15(13)18/h9,15,18H,7-8,10-11H2,1-4H3
InChIKeyUPAPZFCQYIVHOC-UHFFFAOYSA-N
XLogP3.22
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6,6-trimethyl-1-(2-pyrrolidin-1-ylethyl)-5,7-dihydro-4H-indol-4-ol
CID 62640256
2,6,6-trimethyl-1-[2-[methyl(propan-2-yl)amino]ethyl]-5,7-dihydro-4H-indol-4-ol
CID 62639906
1-(2,2-difluoroethyl)-2,6,6-trimethyl-5,7-dihydro-4H-indol-4-ol
CID 115408512
2,6,6-trimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-5,7-dihydro-4H-indol-4-ol
CID 63826731
2,6,6-trimethyl-1-[2-(1H-1,2,4-triazol-5-yl)ethyl]-5,7-dihydro-4H-indol-4-ol
CID 64529978
1-(2-ethylhexyl)-2,6,6-trimethyl-5,7-dihydro-4H-indol-4-ol
CID 107817926
1-[(1,1-dioxothiolan-3-yl)methyl]-2,6,6-trimethyl-5,7-dihydro-4H-indol-4-ol
CID 62132538
1-cyclooctyl-2,6,6-trimethyl-5,7-dihydro-4H-indol-4-ol
CID 63466063
1-(2-hydroxycyclohexyl)-2,6,6-trimethyl-5,7-dihydro-4H-indol-4-ol
CID 62359810
1-(2,5-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydro-4H-indol-4-ol
CID 63464982
1-(2-chlorophenyl)-2,6,6-trimethyl-5,7-dihydro-4H-indol-4-ol
CID 63465888
4-(4-hydroxy-2,6,6-trimethyl-5,7-dihydro-4H-indol-1-yl)pyrrolidin-2-one
CID 106188086

Frequently Asked Questions

What is the IUPAC name of 2,6,6-trimethyl-1-pent-3-ynyl-5,7-dihydro-4H-indol-4-ol?
The IUPAC name of 2,6,6-trimethyl-1-pent-3-ynyl-5,7-dihydro-4H-indol-4-ol (CID 116645351) is 2,6,6-trimethyl-1-pent-3-ynyl-5,7-dihydro-4H-indol-4-ol.
What is the SMILES notation for 2,6,6-trimethyl-1-pent-3-ynyl-5,7-dihydro-4H-indol-4-ol?
The canonical SMILES for 2,6,6-trimethyl-1-pent-3-ynyl-5,7-dihydro-4H-indol-4-ol is CC#CCCn1c(C)cc2c1CC(C)(C)CC2O.
What is the InChIKey of 2,6,6-trimethyl-1-pent-3-ynyl-5,7-dihydro-4H-indol-4-ol?
The InChIKey is UPAPZFCQYIVHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-5-6-7-8-17-12(2)9-13-14(17)10-16(3,4)11-15(13)18/h9,15,18H,7-8,10-11H2,1-4H3.
What are the key properties of 2,6,6-trimethyl-1-pent-3-ynyl-5,7-dihydro-4H-indol-4-ol?
2,6,6-trimethyl-1-pent-3-ynyl-5,7-dihydro-4H-indol-4-ol has a molecular weight of 245.37 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-trimethyl-1-pent-3-ynyl-5,7-dihydro-4H-indol-4-ol is sourced from PubChem (CID 116645351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).