6-bromo-3-(4-methoxyphenyl)-1-methyl-1,2-dihydrobenzo[e]indole

C20H18BrNO — CID 163282260

IUPAC6-bromo-3-(4-methoxyphenyl)-1-methyl-1,2-dihydrobenzo[e]indole
SMILESCOc1ccc(N2CC(C)c3c2ccc2c(Br)cccc32)cc1
InChIInChI=1S/C20H18BrNO/c1-13-12-22(14-6-8-15(23-2)9-7-14)19-11-10-16-17(20(13)19)4-3-5-18(16)21/h3-11,13H,12H2,1-2H3
InChIKeyATQMMKDXIBPCDC-UHFFFAOYSA-N
MW368.27 g/mol
LogP5.87
Rot. Bonds2

About 6-bromo-3-(4-methoxyphenyl)-1-methyl-1,2-dihydrobenzo[e]indole

6-bromo-3-(4-methoxyphenyl)-1-methyl-1,2-dihydrobenzo[e]indole (PubChem CID 163282260) has the molecular formula C20H18BrNO and a molecular weight of 368.27 g/mol. Its IUPAC name is 6-bromo-3-(4-methoxyphenyl)-1-methyl-1,2-dihydrobenzo[e]indole.

Molecular Properties

Compound Name6-bromo-3-(4-methoxyphenyl)-1-methyl-1,2-dihydrobenzo[e]indole
PubChem CID163282260
Molecular FormulaC20H18BrNO
Molecular Weight368.27 g/mol
Exact Mass367.06
IUPAC Name6-bromo-3-(4-methoxyphenyl)-1-methyl-1,2-dihydrobenzo[e]indole
SMILESCOc1ccc(N2CC(C)c3c2ccc2c(Br)cccc32)cc1
InChIInChI=1S/C20H18BrNO/c1-13-12-22(14-6-8-15(23-2)9-7-14)19-11-10-16-17(20(13)19)4-3-5-18(16)21/h3-11,13H,12H2,1-2H3
InChIKeyATQMMKDXIBPCDC-UHFFFAOYSA-N
XLogP5.87
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.27
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(4-methoxyphenyl)-1-methyl-1,2-dihydrobenzo[e]indole?
The IUPAC name of 6-bromo-3-(4-methoxyphenyl)-1-methyl-1,2-dihydrobenzo[e]indole (CID 163282260) is 6-bromo-3-(4-methoxyphenyl)-1-methyl-1,2-dihydrobenzo[e]indole.
What is the SMILES notation for 6-bromo-3-(4-methoxyphenyl)-1-methyl-1,2-dihydrobenzo[e]indole?
The canonical SMILES for 6-bromo-3-(4-methoxyphenyl)-1-methyl-1,2-dihydrobenzo[e]indole is COc1ccc(N2CC(C)c3c2ccc2c(Br)cccc32)cc1.
What is the InChIKey of 6-bromo-3-(4-methoxyphenyl)-1-methyl-1,2-dihydrobenzo[e]indole?
The InChIKey is ATQMMKDXIBPCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO/c1-13-12-22(14-6-8-15(23-2)9-7-14)19-11-10-16-17(20(13)19)4-3-5-18(16)21/h3-11,13H,12H2,1-2H3.
What are the key properties of 6-bromo-3-(4-methoxyphenyl)-1-methyl-1,2-dihydrobenzo[e]indole?
6-bromo-3-(4-methoxyphenyl)-1-methyl-1,2-dihydrobenzo[e]indole has a molecular weight of 368.27 g/mol, XLogP of 5.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(4-methoxyphenyl)-1-methyl-1,2-dihydrobenzo[e]indole is sourced from PubChem (CID 163282260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).