tert-butyl formate;1-(1H-indol-2-yl)ethane-1,2-diol

C15H21NO4 — CID 174746412

IUPACtert-butyl formate;1-(1H-indol-2-yl)ethane-1,2-diol
SMILESCC(C)(C)OC=O.OCC(O)c1cc2ccccc2[nH]1
InChIInChI=1S/C10H11NO2.C5H10O2/c12-6-10(13)9-5-7-3-1-2-4-8(7)11-9;1-5(2,3)7-4-6/h1-5,10-13H,6H2;4H,1-3H3
InChIKeyPMQXQNSZPZBLFX-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.15
Rot. Bonds3

About tert-butyl formate;1-(1H-indol-2-yl)ethane-1,2-diol

tert-butyl formate;1-(1H-indol-2-yl)ethane-1,2-diol (PubChem CID 174746412) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is tert-butyl formate;1-(1H-indol-2-yl)ethane-1,2-diol.

Molecular Properties

Compound Nametert-butyl formate;1-(1H-indol-2-yl)ethane-1,2-diol
PubChem CID174746412
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Nametert-butyl formate;1-(1H-indol-2-yl)ethane-1,2-diol
SMILESCC(C)(C)OC=O.OCC(O)c1cc2ccccc2[nH]1
InChIInChI=1S/C10H11NO2.C5H10O2/c12-6-10(13)9-5-7-3-1-2-4-8(7)11-9;1-5(2,3)7-4-6/h1-5,10-13H,6H2;4H,1-3H3
InChIKeyPMQXQNSZPZBLFX-UHFFFAOYSA-N
XLogP2.15
TPSA82.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-(1H-indol-2-yl)ethanol
CID 82599143
(1R)-3-amino-1-(1H-indol-2-yl)propan-1-ol
CID 96625080
2-fluoro-1-(1H-indol-2-yl)-2-methylpropan-1-ol
CID 175731696
2-(1H-indol-2-yl)propanal
CID 88965178
1-(1H-indol-2-yl)-2-methylpropan-1-ol
CID 91442586
2-hydroxy-2-(1H-indol-2-yl)acetate
CID 19833059
(3S)-3-(1H-indol-2-yl)butanoic acid
CID 96762182
2-(1H-indol-2-yl)-3-methylpentanoic acid
CID 146350341
(3R)-3-(1H-indol-2-yl)-1-phenylbutan-1-one
CID 102472553
2-(1H-indol-2-yl)-3-methylbutanenitrile
CID 15013805
ethyl (3S)-3-(1H-indol-2-yl)butanoate
CID 98010811
methyl (3S)-3-(1H-indol-2-yl)-3-phenylpropanoate
CID 102574001

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;1-(1H-indol-2-yl)ethane-1,2-diol?
The IUPAC name of tert-butyl formate;1-(1H-indol-2-yl)ethane-1,2-diol (CID 174746412) is tert-butyl formate;1-(1H-indol-2-yl)ethane-1,2-diol.
What is the SMILES notation for tert-butyl formate;1-(1H-indol-2-yl)ethane-1,2-diol?
The canonical SMILES for tert-butyl formate;1-(1H-indol-2-yl)ethane-1,2-diol is CC(C)(C)OC=O.OCC(O)c1cc2ccccc2[nH]1.
What is the InChIKey of tert-butyl formate;1-(1H-indol-2-yl)ethane-1,2-diol?
The InChIKey is PMQXQNSZPZBLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2.C5H10O2/c12-6-10(13)9-5-7-3-1-2-4-8(7)11-9;1-5(2,3)7-4-6/h1-5,10-13H,6H2;4H,1-3H3.
What are the key properties of tert-butyl formate;1-(1H-indol-2-yl)ethane-1,2-diol?
tert-butyl formate;1-(1H-indol-2-yl)ethane-1,2-diol has a molecular weight of 279.34 g/mol, XLogP of 2.15, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;1-(1H-indol-2-yl)ethane-1,2-diol is sourced from PubChem (CID 174746412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).