5-[4-(bromomethyl)-2,6-dichlorophenoxy]-3-propan-2-yl-1H-indole

C18H16BrCl2NO — CID 22669624

IUPAC5-[4-(bromomethyl)-2,6-dichlorophenoxy]-3-propan-2-yl-1H-indole
SMILESCC(C)c1c[nH]c2ccc(Oc3c(Cl)cc(CBr)cc3Cl)cc12
InChIInChI=1S/C18H16BrCl2NO/c1-10(2)14-9-22-17-4-3-12(7-13(14)17)23-18-15(20)5-11(8-19)6-16(18)21/h3-7,9-10,22H,8H2,1-2H3
InChIKeySHSJKMPWXDEKRB-UHFFFAOYSA-N
MW413.14 g/mol
LogP7.29
Rot. Bonds4

About 5-[4-(bromomethyl)-2,6-dichlorophenoxy]-3-propan-2-yl-1H-indole

5-[4-(bromomethyl)-2,6-dichlorophenoxy]-3-propan-2-yl-1H-indole (PubChem CID 22669624) has the molecular formula C18H16BrCl2NO and a molecular weight of 413.14 g/mol. Its IUPAC name is 5-[4-(bromomethyl)-2,6-dichlorophenoxy]-3-propan-2-yl-1H-indole.

Molecular Properties

Compound Name5-[4-(bromomethyl)-2,6-dichlorophenoxy]-3-propan-2-yl-1H-indole
PubChem CID22669624
Molecular FormulaC18H16BrCl2NO
Molecular Weight413.14 g/mol
Exact Mass410.98
IUPAC Name5-[4-(bromomethyl)-2,6-dichlorophenoxy]-3-propan-2-yl-1H-indole
SMILESCC(C)c1c[nH]c2ccc(Oc3c(Cl)cc(CBr)cc3Cl)cc12
InChIInChI=1S/C18H16BrCl2NO/c1-10(2)14-9-22-17-4-3-12(7-13(14)17)23-18-15(20)5-11(8-19)6-16(18)21/h3-7,9-10,22H,8H2,1-2H3
InChIKeySHSJKMPWXDEKRB-UHFFFAOYSA-N
XLogP7.29
TPSA25.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.14
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 5-[4-(bromomethyl)-2,6-dichlorophenoxy]-3-propan-2-yl-1H-indole?
The IUPAC name of 5-[4-(bromomethyl)-2,6-dichlorophenoxy]-3-propan-2-yl-1H-indole (CID 22669624) is 5-[4-(bromomethyl)-2,6-dichlorophenoxy]-3-propan-2-yl-1H-indole.
What is the SMILES notation for 5-[4-(bromomethyl)-2,6-dichlorophenoxy]-3-propan-2-yl-1H-indole?
The canonical SMILES for 5-[4-(bromomethyl)-2,6-dichlorophenoxy]-3-propan-2-yl-1H-indole is CC(C)c1c[nH]c2ccc(Oc3c(Cl)cc(CBr)cc3Cl)cc12.
What is the InChIKey of 5-[4-(bromomethyl)-2,6-dichlorophenoxy]-3-propan-2-yl-1H-indole?
The InChIKey is SHSJKMPWXDEKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrCl2NO/c1-10(2)14-9-22-17-4-3-12(7-13(14)17)23-18-15(20)5-11(8-19)6-16(18)21/h3-7,9-10,22H,8H2,1-2H3.
What are the key properties of 5-[4-(bromomethyl)-2,6-dichlorophenoxy]-3-propan-2-yl-1H-indole?
5-[4-(bromomethyl)-2,6-dichlorophenoxy]-3-propan-2-yl-1H-indole has a molecular weight of 413.14 g/mol, XLogP of 7.29, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(bromomethyl)-2,6-dichlorophenoxy]-3-propan-2-yl-1H-indole is sourced from PubChem (CID 22669624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).