1-tert-butyl-5-chloro-3a,7a-dihydroindol-4-ol

C12H16ClNO — CID 166849798

IUPAC1-tert-butyl-5-chloro-3a,7a-dihydroindol-4-ol
SMILESCC(C)(C)N1C=CC2C(O)=C(Cl)C=CC21
InChIInChI=1S/C12H16ClNO/c1-12(2,3)14-7-6-8-10(14)5-4-9(13)11(8)15/h4-8,10,15H,1-3H3
InChIKeyVFMXMANISVCZAJ-UHFFFAOYSA-N
MW225.72 g/mol
LogP3.18
Rot. Bonds

About 1-tert-butyl-5-chloro-3a,7a-dihydroindol-4-ol

1-tert-butyl-5-chloro-3a,7a-dihydroindol-4-ol (PubChem CID 166849798) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is 1-tert-butyl-5-chloro-3a,7a-dihydroindol-4-ol.

Molecular Properties

Compound Name1-tert-butyl-5-chloro-3a,7a-dihydroindol-4-ol
PubChem CID166849798
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC Name1-tert-butyl-5-chloro-3a,7a-dihydroindol-4-ol
SMILESCC(C)(C)N1C=CC2C(O)=C(Cl)C=CC21
InChIInChI=1S/C12H16ClNO/c1-12(2,3)14-7-6-8-10(14)5-4-9(13)11(8)15/h4-8,10,15H,1-3H3
InChIKeyVFMXMANISVCZAJ-UHFFFAOYSA-N
XLogP3.18
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-chloro-3a,7a-dihydroindol-4-ol?
The IUPAC name of 1-tert-butyl-5-chloro-3a,7a-dihydroindol-4-ol (CID 166849798) is 1-tert-butyl-5-chloro-3a,7a-dihydroindol-4-ol.
What is the SMILES notation for 1-tert-butyl-5-chloro-3a,7a-dihydroindol-4-ol?
The canonical SMILES for 1-tert-butyl-5-chloro-3a,7a-dihydroindol-4-ol is CC(C)(C)N1C=CC2C(O)=C(Cl)C=CC21.
What is the InChIKey of 1-tert-butyl-5-chloro-3a,7a-dihydroindol-4-ol?
The InChIKey is VFMXMANISVCZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO/c1-12(2,3)14-7-6-8-10(14)5-4-9(13)11(8)15/h4-8,10,15H,1-3H3.
What are the key properties of 1-tert-butyl-5-chloro-3a,7a-dihydroindol-4-ol?
1-tert-butyl-5-chloro-3a,7a-dihydroindol-4-ol has a molecular weight of 225.72 g/mol, XLogP of 3.18, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-chloro-3a,7a-dihydroindol-4-ol is sourced from PubChem (CID 166849798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).