2-tert-butyl-6-chloro-7-methyl-2,3-dihydro-1H-indole

C13H18ClN — CID 4575819

IUPAC2-tert-butyl-6-chloro-7-methyl-2,3-dihydro-1H-indole
SMILESCc1c(Cl)ccc2c1NC(C(C)(C)C)C2
InChIInChI=1S/C13H18ClN/c1-8-10(14)6-5-9-7-11(13(2,3)4)15-12(8)9/h5-6,11,15H,7H2,1-4H3
InChIKeySUIZKOQJHKRJOT-UHFFFAOYSA-N
MW223.75 g/mol
LogP4.03
Rot. Bonds

About 2-tert-butyl-6-chloro-7-methyl-2,3-dihydro-1H-indole

2-tert-butyl-6-chloro-7-methyl-2,3-dihydro-1H-indole (PubChem CID 4575819) has the molecular formula C13H18ClN and a molecular weight of 223.75 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-7-methyl-2,3-dihydro-1H-indole.

Molecular Properties

Compound Name2-tert-butyl-6-chloro-7-methyl-2,3-dihydro-1H-indole
PubChem CID4575819
Molecular FormulaC13H18ClN
Molecular Weight223.75 g/mol
Exact Mass223.11
IUPAC Name2-tert-butyl-6-chloro-7-methyl-2,3-dihydro-1H-indole
SMILESCc1c(Cl)ccc2c1NC(C(C)(C)C)C2
InChIInChI=1S/C13H18ClN/c1-8-10(14)6-5-9-7-11(13(2,3)4)15-12(8)9/h5-6,11,15H,7H2,1-4H3
InChIKeySUIZKOQJHKRJOT-UHFFFAOYSA-N
XLogP4.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.75
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-chloro-7-methyl-2,3-dihydro-1H-indole?
The IUPAC name of 2-tert-butyl-6-chloro-7-methyl-2,3-dihydro-1H-indole (CID 4575819) is 2-tert-butyl-6-chloro-7-methyl-2,3-dihydro-1H-indole.
What is the SMILES notation for 2-tert-butyl-6-chloro-7-methyl-2,3-dihydro-1H-indole?
The canonical SMILES for 2-tert-butyl-6-chloro-7-methyl-2,3-dihydro-1H-indole is Cc1c(Cl)ccc2c1NC(C(C)(C)C)C2.
What is the InChIKey of 2-tert-butyl-6-chloro-7-methyl-2,3-dihydro-1H-indole?
The InChIKey is SUIZKOQJHKRJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN/c1-8-10(14)6-5-9-7-11(13(2,3)4)15-12(8)9/h5-6,11,15H,7H2,1-4H3.
What are the key properties of 2-tert-butyl-6-chloro-7-methyl-2,3-dihydro-1H-indole?
2-tert-butyl-6-chloro-7-methyl-2,3-dihydro-1H-indole has a molecular weight of 223.75 g/mol, XLogP of 4.03, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-chloro-7-methyl-2,3-dihydro-1H-indole is sourced from PubChem (CID 4575819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).