1-butan-2-yl-4-chloro-2,3-dihydroindole

C12H16ClN — CID 70850462

IUPAC1-butan-2-yl-4-chloro-2,3-dihydroindole
SMILESCCC(C)N1CCc2c(Cl)cccc21
InChIInChI=1S/C12H16ClN/c1-3-9(2)14-8-7-10-11(13)5-4-6-12(10)14/h4-6,9H,3,7-8H2,1-2H3
InChIKeyPKBVURCIFBHXME-UHFFFAOYSA-N
MW209.72 g/mol
LogP3.50
Rot. Bonds2

About 1-butan-2-yl-4-chloro-2,3-dihydroindole

1-butan-2-yl-4-chloro-2,3-dihydroindole (PubChem CID 70850462) has the molecular formula C12H16ClN and a molecular weight of 209.72 g/mol. Its IUPAC name is 1-butan-2-yl-4-chloro-2,3-dihydroindole.

Molecular Properties

Compound Name1-butan-2-yl-4-chloro-2,3-dihydroindole
PubChem CID70850462
Molecular FormulaC12H16ClN
Molecular Weight209.72 g/mol
Exact Mass209.10
IUPAC Name1-butan-2-yl-4-chloro-2,3-dihydroindole
SMILESCCC(C)N1CCc2c(Cl)cccc21
InChIInChI=1S/C12H16ClN/c1-3-9(2)14-8-7-10-11(13)5-4-6-12(10)14/h4-6,9H,3,7-8H2,1-2H3
InChIKeyPKBVURCIFBHXME-UHFFFAOYSA-N
XLogP3.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.72
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-chloro-2,3-dihydroindole?
The IUPAC name of 1-butan-2-yl-4-chloro-2,3-dihydroindole (CID 70850462) is 1-butan-2-yl-4-chloro-2,3-dihydroindole.
What is the SMILES notation for 1-butan-2-yl-4-chloro-2,3-dihydroindole?
The canonical SMILES for 1-butan-2-yl-4-chloro-2,3-dihydroindole is CCC(C)N1CCc2c(Cl)cccc21.
What is the InChIKey of 1-butan-2-yl-4-chloro-2,3-dihydroindole?
The InChIKey is PKBVURCIFBHXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN/c1-3-9(2)14-8-7-10-11(13)5-4-6-12(10)14/h4-6,9H,3,7-8H2,1-2H3.
What are the key properties of 1-butan-2-yl-4-chloro-2,3-dihydroindole?
1-butan-2-yl-4-chloro-2,3-dihydroindole has a molecular weight of 209.72 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-chloro-2,3-dihydroindole is sourced from PubChem (CID 70850462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).