5-tert-butyl-4-chloro-1H-indole

C12H14ClN — CID 10536327

IUPAC5-tert-butyl-4-chloro-1H-indole
SMILESCC(C)(C)c1ccc2[nH]ccc2c1Cl
InChIInChI=1S/C12H14ClN/c1-12(2,3)9-4-5-10-8(11(9)13)6-7-14-10/h4-7,14H,1-3H3
InChIKeyVQGNSIKUHZPKMT-UHFFFAOYSA-N
MW207.70 g/mol
LogP4.12
Rot. Bonds

About 5-tert-butyl-4-chloro-1H-indole

5-tert-butyl-4-chloro-1H-indole (PubChem CID 10536327) has the molecular formula C12H14ClN and a molecular weight of 207.70 g/mol. Its IUPAC name is 5-tert-butyl-4-chloro-1H-indole.

Molecular Properties

Compound Name5-tert-butyl-4-chloro-1H-indole
PubChem CID10536327
Molecular FormulaC12H14ClN
Molecular Weight207.70 g/mol
Exact Mass207.08
IUPAC Name5-tert-butyl-4-chloro-1H-indole
SMILESCC(C)(C)c1ccc2[nH]ccc2c1Cl
InChIInChI=1S/C12H14ClN/c1-12(2,3)9-4-5-10-8(11(9)13)6-7-14-10/h4-7,14H,1-3H3
InChIKeyVQGNSIKUHZPKMT-UHFFFAOYSA-N
XLogP4.12
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.70
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-chloro-1H-indole?
The IUPAC name of 5-tert-butyl-4-chloro-1H-indole (CID 10536327) is 5-tert-butyl-4-chloro-1H-indole.
What is the SMILES notation for 5-tert-butyl-4-chloro-1H-indole?
The canonical SMILES for 5-tert-butyl-4-chloro-1H-indole is CC(C)(C)c1ccc2[nH]ccc2c1Cl.
What is the InChIKey of 5-tert-butyl-4-chloro-1H-indole?
The InChIKey is VQGNSIKUHZPKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN/c1-12(2,3)9-4-5-10-8(11(9)13)6-7-14-10/h4-7,14H,1-3H3.
What are the key properties of 5-tert-butyl-4-chloro-1H-indole?
5-tert-butyl-4-chloro-1H-indole has a molecular weight of 207.70 g/mol, XLogP of 4.12, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-chloro-1H-indole is sourced from PubChem (CID 10536327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).