4-chloro-1-(6-methyl-2,3,6,7-tetrahydro-1H-indol-7-yl)butan-1-one

C13H18ClNO — CID 70591290

IUPAC4-chloro-1-(6-methyl-2,3,6,7-tetrahydro-1H-indol-7-yl)butan-1-one
SMILESCC1C=CC2=C(NCC2)C1C(=O)CCCCl
InChIInChI=1S/C13H18ClNO/c1-9-4-5-10-6-8-15-13(10)12(9)11(16)3-2-7-14/h4-5,9,12,15H,2-3,6-8H2,1H3
InChIKeyDOILCVUSBWHZOX-UHFFFAOYSA-N
MW239.75 g/mol
LogP2.64
Rot. Bonds4

About 4-chloro-1-(6-methyl-2,3,6,7-tetrahydro-1H-indol-7-yl)butan-1-one

4-chloro-1-(6-methyl-2,3,6,7-tetrahydro-1H-indol-7-yl)butan-1-one (PubChem CID 70591290) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 4-chloro-1-(6-methyl-2,3,6,7-tetrahydro-1H-indol-7-yl)butan-1-one.

Molecular Properties

Compound Name4-chloro-1-(6-methyl-2,3,6,7-tetrahydro-1H-indol-7-yl)butan-1-one
PubChem CID70591290
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name4-chloro-1-(6-methyl-2,3,6,7-tetrahydro-1H-indol-7-yl)butan-1-one
SMILESCC1C=CC2=C(NCC2)C1C(=O)CCCCl
InChIInChI=1S/C13H18ClNO/c1-9-4-5-10-6-8-15-13(10)12(9)11(16)3-2-7-14/h4-5,9,12,15H,2-3,6-8H2,1H3
InChIKeyDOILCVUSBWHZOX-UHFFFAOYSA-N
XLogP2.64
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(6-methyl-2,3,6,7-tetrahydro-1H-indol-7-yl)butan-1-one?
The IUPAC name of 4-chloro-1-(6-methyl-2,3,6,7-tetrahydro-1H-indol-7-yl)butan-1-one (CID 70591290) is 4-chloro-1-(6-methyl-2,3,6,7-tetrahydro-1H-indol-7-yl)butan-1-one.
What is the SMILES notation for 4-chloro-1-(6-methyl-2,3,6,7-tetrahydro-1H-indol-7-yl)butan-1-one?
The canonical SMILES for 4-chloro-1-(6-methyl-2,3,6,7-tetrahydro-1H-indol-7-yl)butan-1-one is CC1C=CC2=C(NCC2)C1C(=O)CCCCl.
What is the InChIKey of 4-chloro-1-(6-methyl-2,3,6,7-tetrahydro-1H-indol-7-yl)butan-1-one?
The InChIKey is DOILCVUSBWHZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-9-4-5-10-6-8-15-13(10)12(9)11(16)3-2-7-14/h4-5,9,12,15H,2-3,6-8H2,1H3.
What are the key properties of 4-chloro-1-(6-methyl-2,3,6,7-tetrahydro-1H-indol-7-yl)butan-1-one?
4-chloro-1-(6-methyl-2,3,6,7-tetrahydro-1H-indol-7-yl)butan-1-one has a molecular weight of 239.75 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(6-methyl-2,3,6,7-tetrahydro-1H-indol-7-yl)butan-1-one is sourced from PubChem (CID 70591290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).