N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-2-[2-(9H-pyrido[3,4-b]indol-1-ylmethylamino)ethoxy]ethanamine

C28H28N6O — CID 122398388

IUPACN-(9H-pyrido[3,4-b]indol-1-ylmethyl)-2-[2-(9H-pyrido[3,4-b]indol-1-ylmethylamino)ethoxy]ethanamine
SMILESc1ccc2c(c1)[nH]c1c(CNCCOCCNCc3nccc4c3[nH]c3ccccc34)nccc12
InChIInChI=1S/C28H28N6O/c1-3-7-23-19(5-1)21-9-11-31-25(27(21)33-23)17-29-13-15-35-16-14-30-18-26-28-22(10-12-32-26)20-6-2-4-8-24(20)34-28/h1-12,29-30,33-34H,13-18H2
InChIKeyWDHKEZFKECOBDN-UHFFFAOYSA-N
MW464.57 g/mol
LogP4.64
Rot. Bonds10

About N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-2-[2-(9H-pyrido[3,4-b]indol-1-ylmethylamino)ethoxy]ethanamine

N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-2-[2-(9H-pyrido[3,4-b]indol-1-ylmethylamino)ethoxy]ethanamine (PubChem CID 122398388) has the molecular formula C28H28N6O and a molecular weight of 464.57 g/mol. Its IUPAC name is N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-2-[2-(9H-pyrido[3,4-b]indol-1-ylmethylamino)ethoxy]ethanamine.

Molecular Properties

Compound NameN-(9H-pyrido[3,4-b]indol-1-ylmethyl)-2-[2-(9H-pyrido[3,4-b]indol-1-ylmethylamino)ethoxy]ethanamine
PubChem CID122398388
Molecular FormulaC28H28N6O
Molecular Weight464.57 g/mol
Exact Mass464.23
IUPAC NameN-(9H-pyrido[3,4-b]indol-1-ylmethyl)-2-[2-(9H-pyrido[3,4-b]indol-1-ylmethylamino)ethoxy]ethanamine
SMILESc1ccc2c(c1)[nH]c1c(CNCCOCCNCc3nccc4c3[nH]c3ccccc34)nccc12
InChIInChI=1S/C28H28N6O/c1-3-7-23-19(5-1)21-9-11-31-25(27(21)33-23)17-29-13-15-35-16-14-30-18-26-28-22(10-12-32-26)20-6-2-4-8-24(20)34-28/h1-12,29-30,33-34H,13-18H2
InChIKeyWDHKEZFKECOBDN-UHFFFAOYSA-N
XLogP4.64
TPSA90.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-2-[2-(9H-pyrido[3,4-b]indol-1-ylmethylamino)ethoxy]ethanamine?
The IUPAC name of N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-2-[2-(9H-pyrido[3,4-b]indol-1-ylmethylamino)ethoxy]ethanamine (CID 122398388) is N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-2-[2-(9H-pyrido[3,4-b]indol-1-ylmethylamino)ethoxy]ethanamine.
What is the SMILES notation for N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-2-[2-(9H-pyrido[3,4-b]indol-1-ylmethylamino)ethoxy]ethanamine?
The canonical SMILES for N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-2-[2-(9H-pyrido[3,4-b]indol-1-ylmethylamino)ethoxy]ethanamine is c1ccc2c(c1)[nH]c1c(CNCCOCCNCc3nccc4c3[nH]c3ccccc34)nccc12.
What is the InChIKey of N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-2-[2-(9H-pyrido[3,4-b]indol-1-ylmethylamino)ethoxy]ethanamine?
The InChIKey is WDHKEZFKECOBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O/c1-3-7-23-19(5-1)21-9-11-31-25(27(21)33-23)17-29-13-15-35-16-14-30-18-26-28-22(10-12-32-26)20-6-2-4-8-24(20)34-28/h1-12,29-30,33-34H,13-18H2.
What are the key properties of N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-2-[2-(9H-pyrido[3,4-b]indol-1-ylmethylamino)ethoxy]ethanamine?
N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-2-[2-(9H-pyrido[3,4-b]indol-1-ylmethylamino)ethoxy]ethanamine has a molecular weight of 464.57 g/mol, XLogP of 4.64, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-2-[2-(9H-pyrido[3,4-b]indol-1-ylmethylamino)ethoxy]ethanamine is sourced from PubChem (CID 122398388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).