1-[(4-chlorophenyl)methyl]-5-methoxy-2,3-dimethylindole

C18H18ClNO — CID 59738405

IUPAC1-[(4-chlorophenyl)methyl]-5-methoxy-2,3-dimethylindole
SMILESCOc1ccc2c(c1)c(C)c(C)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNO/c1-12-13(2)20(11-14-4-6-15(19)7-5-14)18-9-8-16(21-3)10-17(12)18/h4-10H,11H2,1-3H3
InChIKeyLGAKLYKHKKEFMI-UHFFFAOYSA-N
MW299.80 g/mol
LogP4.97
Rot. Bonds3

About 1-[(4-chlorophenyl)methyl]-5-methoxy-2,3-dimethylindole

1-[(4-chlorophenyl)methyl]-5-methoxy-2,3-dimethylindole (PubChem CID 59738405) has the molecular formula C18H18ClNO and a molecular weight of 299.80 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-5-methoxy-2,3-dimethylindole.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-5-methoxy-2,3-dimethylindole
PubChem CID59738405
Molecular FormulaC18H18ClNO
Molecular Weight299.80 g/mol
Exact Mass299.11
IUPAC Name1-[(4-chlorophenyl)methyl]-5-methoxy-2,3-dimethylindole
SMILESCOc1ccc2c(c1)c(C)c(C)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNO/c1-12-13(2)20(11-14-4-6-15(19)7-5-14)18-9-8-16(21-3)10-17(12)18/h4-10H,11H2,1-3H3
InChIKeyLGAKLYKHKKEFMI-UHFFFAOYSA-N
XLogP4.97
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-[(4-chlorophenyl)methyl]-5-methoxy-2,3-dimethylindole?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-5-methoxy-2,3-dimethylindole (CID 59738405) is 1-[(4-chlorophenyl)methyl]-5-methoxy-2,3-dimethylindole.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-5-methoxy-2,3-dimethylindole?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-5-methoxy-2,3-dimethylindole is COc1ccc2c(c1)c(C)c(C)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-5-methoxy-2,3-dimethylindole?
The InChIKey is LGAKLYKHKKEFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO/c1-12-13(2)20(11-14-4-6-15(19)7-5-14)18-9-8-16(21-3)10-17(12)18/h4-10H,11H2,1-3H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-5-methoxy-2,3-dimethylindole?
1-[(4-chlorophenyl)methyl]-5-methoxy-2,3-dimethylindole has a molecular weight of 299.80 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-5-methoxy-2,3-dimethylindole is sourced from PubChem (CID 59738405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).