1-[(2-bromophenyl)methyl]-4-methoxy-2-methyl-7,8-dihydro-6H-cyclopenta[g]indole;ethane

C22H26BrNO — CID 142148788

IUPAC1-[(2-bromophenyl)methyl]-4-methoxy-2-methyl-7,8-dihydro-6H-cyclopenta[g]indole;ethane
SMILESCC.COc1cc2c(c3c1cc(C)n3Cc1ccccc1Br)CCC2
InChIInChI=1S/C20H20BrNO.C2H6/c1-13-10-17-19(23-2)11-14-7-5-8-16(14)20(17)22(13)12-15-6-3-4-9-18(15)21;1-2/h3-4,6,9-11H,5,7-8,12H2,1-2H3;1-2H3
InChIKeyCTRUPUNVDWOJLZ-UHFFFAOYSA-N
MW400.36 g/mol
LogP6.28
Rot. Bonds3

About 1-[(2-bromophenyl)methyl]-4-methoxy-2-methyl-7,8-dihydro-6H-cyclopenta[g]indole;ethane

1-[(2-bromophenyl)methyl]-4-methoxy-2-methyl-7,8-dihydro-6H-cyclopenta[g]indole;ethane (PubChem CID 142148788) has the molecular formula C22H26BrNO and a molecular weight of 400.36 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-4-methoxy-2-methyl-7,8-dihydro-6H-cyclopenta[g]indole;ethane.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-4-methoxy-2-methyl-7,8-dihydro-6H-cyclopenta[g]indole;ethane
PubChem CID142148788
Molecular FormulaC22H26BrNO
Molecular Weight400.36 g/mol
Exact Mass399.12
IUPAC Name1-[(2-bromophenyl)methyl]-4-methoxy-2-methyl-7,8-dihydro-6H-cyclopenta[g]indole;ethane
SMILESCC.COc1cc2c(c3c1cc(C)n3Cc1ccccc1Br)CCC2
InChIInChI=1S/C20H20BrNO.C2H6/c1-13-10-17-19(23-2)11-14-7-5-8-16(14)20(17)22(13)12-15-6-3-4-9-18(15)21;1-2/h3-4,6,9-11H,5,7-8,12H2,1-2H3;1-2H3
InChIKeyCTRUPUNVDWOJLZ-UHFFFAOYSA-N
XLogP6.28
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.36
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-4-methoxy-2-methyl-7,8-dihydro-6H-cyclopenta[g]indole;ethane?
The IUPAC name of 1-[(2-bromophenyl)methyl]-4-methoxy-2-methyl-7,8-dihydro-6H-cyclopenta[g]indole;ethane (CID 142148788) is 1-[(2-bromophenyl)methyl]-4-methoxy-2-methyl-7,8-dihydro-6H-cyclopenta[g]indole;ethane.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-4-methoxy-2-methyl-7,8-dihydro-6H-cyclopenta[g]indole;ethane?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-4-methoxy-2-methyl-7,8-dihydro-6H-cyclopenta[g]indole;ethane is CC.COc1cc2c(c3c1cc(C)n3Cc1ccccc1Br)CCC2.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-4-methoxy-2-methyl-7,8-dihydro-6H-cyclopenta[g]indole;ethane?
The InChIKey is CTRUPUNVDWOJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO.C2H6/c1-13-10-17-19(23-2)11-14-7-5-8-16(14)20(17)22(13)12-15-6-3-4-9-18(15)21;1-2/h3-4,6,9-11H,5,7-8,12H2,1-2H3;1-2H3.
What are the key properties of 1-[(2-bromophenyl)methyl]-4-methoxy-2-methyl-7,8-dihydro-6H-cyclopenta[g]indole;ethane?
1-[(2-bromophenyl)methyl]-4-methoxy-2-methyl-7,8-dihydro-6H-cyclopenta[g]indole;ethane has a molecular weight of 400.36 g/mol, XLogP of 6.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-4-methoxy-2-methyl-7,8-dihydro-6H-cyclopenta[g]indole;ethane is sourced from PubChem (CID 142148788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).