3-tert-butyl-8-chloro-2,3,4,9-tetrahydro-1H-carbazole

C16H20ClN — CID 65335078

IUPAC3-tert-butyl-8-chloro-2,3,4,9-tetrahydro-1H-carbazole
SMILESCC(C)(C)C1CCc2[nH]c3c(Cl)cccc3c2C1
InChIInChI=1S/C16H20ClN/c1-16(2,3)10-7-8-14-12(9-10)11-5-4-6-13(17)15(11)18-14/h4-6,10,18H,7-9H2,1-3H3
InChIKeyAYWQLDAORXREIJ-UHFFFAOYSA-N
MW261.80 g/mol
LogP4.97
Rot. Bonds

About 3-tert-butyl-8-chloro-2,3,4,9-tetrahydro-1H-carbazole

3-tert-butyl-8-chloro-2,3,4,9-tetrahydro-1H-carbazole (PubChem CID 65335078) has the molecular formula C16H20ClN and a molecular weight of 261.80 g/mol. Its IUPAC name is 3-tert-butyl-8-chloro-2,3,4,9-tetrahydro-1H-carbazole.

Molecular Properties

Compound Name3-tert-butyl-8-chloro-2,3,4,9-tetrahydro-1H-carbazole
PubChem CID65335078
Molecular FormulaC16H20ClN
Molecular Weight261.80 g/mol
Exact Mass261.13
IUPAC Name3-tert-butyl-8-chloro-2,3,4,9-tetrahydro-1H-carbazole
SMILESCC(C)(C)C1CCc2[nH]c3c(Cl)cccc3c2C1
InChIInChI=1S/C16H20ClN/c1-16(2,3)10-7-8-14-12(9-10)11-5-4-6-13(17)15(11)18-14/h4-6,10,18H,7-9H2,1-3H3
InChIKeyAYWQLDAORXREIJ-UHFFFAOYSA-N
XLogP4.97
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.80
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-8-chloro-2,3,4,9-tetrahydro-1H-carbazole?
The IUPAC name of 3-tert-butyl-8-chloro-2,3,4,9-tetrahydro-1H-carbazole (CID 65335078) is 3-tert-butyl-8-chloro-2,3,4,9-tetrahydro-1H-carbazole.
What is the SMILES notation for 3-tert-butyl-8-chloro-2,3,4,9-tetrahydro-1H-carbazole?
The canonical SMILES for 3-tert-butyl-8-chloro-2,3,4,9-tetrahydro-1H-carbazole is CC(C)(C)C1CCc2[nH]c3c(Cl)cccc3c2C1.
What is the InChIKey of 3-tert-butyl-8-chloro-2,3,4,9-tetrahydro-1H-carbazole?
The InChIKey is AYWQLDAORXREIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN/c1-16(2,3)10-7-8-14-12(9-10)11-5-4-6-13(17)15(11)18-14/h4-6,10,18H,7-9H2,1-3H3.
What are the key properties of 3-tert-butyl-8-chloro-2,3,4,9-tetrahydro-1H-carbazole?
3-tert-butyl-8-chloro-2,3,4,9-tetrahydro-1H-carbazole has a molecular weight of 261.80 g/mol, XLogP of 4.97, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-8-chloro-2,3,4,9-tetrahydro-1H-carbazole is sourced from PubChem (CID 65335078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).