2-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)-N-[2-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)ethyl]-N-methylethanamine

C27H23Br2N5 — CID 10393386

IUPAC2-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)-N-[2-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)ethyl]-N-methylethanamine
SMILESCN(CCc1nccc2c1[nH]c1cc(Br)ccc12)CCc1nccc2c1[nH]c1cc(Br)ccc12
InChIInChI=1S/C27H23Br2N5/c1-34(12-8-22-26-20(6-10-30-22)18-4-2-16(28)14-24(18)32-26)13-9-23-27-21(7-11-31-23)19-5-3-17(29)15-25(19)33-27/h2-7,10-11,14-15,32-33H,8-9,12-13H2,1H3
InChIKeyXOTOOXJTBNMZDQ-UHFFFAOYSA-N
MW577.32 g/mol
LogP6.99
Rot. Bonds6

About 2-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)-N-[2-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)ethyl]-N-methylethanamine

2-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)-N-[2-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)ethyl]-N-methylethanamine (PubChem CID 10393386) has the molecular formula C27H23Br2N5 and a molecular weight of 577.32 g/mol. Its IUPAC name is 2-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)-N-[2-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)ethyl]-N-methylethanamine.

Molecular Properties

Compound Name2-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)-N-[2-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)ethyl]-N-methylethanamine
PubChem CID10393386
Molecular FormulaC27H23Br2N5
Molecular Weight577.32 g/mol
Exact Mass575.03
IUPAC Name2-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)-N-[2-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)ethyl]-N-methylethanamine
SMILESCN(CCc1nccc2c1[nH]c1cc(Br)ccc12)CCc1nccc2c1[nH]c1cc(Br)ccc12
InChIInChI=1S/C27H23Br2N5/c1-34(12-8-22-26-20(6-10-30-22)18-4-2-16(28)14-24(18)32-26)13-9-23-27-21(7-11-31-23)19-5-3-17(29)15-25(19)33-27/h2-7,10-11,14-15,32-33H,8-9,12-13H2,1H3
InChIKeyXOTOOXJTBNMZDQ-UHFFFAOYSA-N
XLogP6.99
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.32
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)-N-[2-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)ethyl]-N-methylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)-N-[2-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)ethyl]-N-methylethanamine?
The IUPAC name of 2-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)-N-[2-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)ethyl]-N-methylethanamine (CID 10393386) is 2-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)-N-[2-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)ethyl]-N-methylethanamine.
What is the SMILES notation for 2-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)-N-[2-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)ethyl]-N-methylethanamine?
The canonical SMILES for 2-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)-N-[2-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)ethyl]-N-methylethanamine is CN(CCc1nccc2c1[nH]c1cc(Br)ccc12)CCc1nccc2c1[nH]c1cc(Br)ccc12.
What is the InChIKey of 2-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)-N-[2-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)ethyl]-N-methylethanamine?
The InChIKey is XOTOOXJTBNMZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Br2N5/c1-34(12-8-22-26-20(6-10-30-22)18-4-2-16(28)14-24(18)32-26)13-9-23-27-21(7-11-31-23)19-5-3-17(29)15-25(19)33-27/h2-7,10-11,14-15,32-33H,8-9,12-13H2,1H3.
What are the key properties of 2-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)-N-[2-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)ethyl]-N-methylethanamine?
2-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)-N-[2-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)ethyl]-N-methylethanamine has a molecular weight of 577.32 g/mol, XLogP of 6.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)-N-[2-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)ethyl]-N-methylethanamine is sourced from PubChem (CID 10393386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).