9-(5-pyrido[3,4-b]indol-9-ylpentyl)pyrido[3,4-b]indole

C27H24N4 — CID 46223112

IUPAC9-(5-pyrido[3,4-b]indol-9-ylpentyl)pyrido[3,4-b]indole
SMILESc1ccc2c(c1)c1ccncc1n2CCCCCn1c2ccccc2c2ccncc21
InChIInChI=1S/C27H24N4/c1(6-16-30-24-10-4-2-8-20(24)22-12-14-28-18-26(22)30)7-17-31-25-11-5-3-9-21(25)23-13-15-29-19-27(23)31/h2-5,8-15,18-19H,1,6-7,16-17H2
InChIKeyMRZCXQWEBCLSNO-UHFFFAOYSA-N
MW404.52 g/mol
LogP6.56
Rot. Bonds6

About 9-(5-pyrido[3,4-b]indol-9-ylpentyl)pyrido[3,4-b]indole

9-(5-pyrido[3,4-b]indol-9-ylpentyl)pyrido[3,4-b]indole (PubChem CID 46223112) has the molecular formula C27H24N4 and a molecular weight of 404.52 g/mol. Its IUPAC name is 9-(5-pyrido[3,4-b]indol-9-ylpentyl)pyrido[3,4-b]indole.

Molecular Properties

Compound Name9-(5-pyrido[3,4-b]indol-9-ylpentyl)pyrido[3,4-b]indole
PubChem CID46223112
Molecular FormulaC27H24N4
Molecular Weight404.52 g/mol
Exact Mass404.20
IUPAC Name9-(5-pyrido[3,4-b]indol-9-ylpentyl)pyrido[3,4-b]indole
SMILESc1ccc2c(c1)c1ccncc1n2CCCCCn1c2ccccc2c2ccncc21
InChIInChI=1S/C27H24N4/c1(6-16-30-24-10-4-2-8-20(24)22-12-14-28-18-26(22)30)7-17-31-25-11-5-3-9-21(25)23-13-15-29-19-27(23)31/h2-5,8-15,18-19H,1,6-7,16-17H2
InChIKeyMRZCXQWEBCLSNO-UHFFFAOYSA-N
XLogP6.56
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.52
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 9-(5-pyrido[3,4-b]indol-9-ylpentyl)pyrido[3,4-b]indole?
The IUPAC name of 9-(5-pyrido[3,4-b]indol-9-ylpentyl)pyrido[3,4-b]indole (CID 46223112) is 9-(5-pyrido[3,4-b]indol-9-ylpentyl)pyrido[3,4-b]indole.
What is the SMILES notation for 9-(5-pyrido[3,4-b]indol-9-ylpentyl)pyrido[3,4-b]indole?
The canonical SMILES for 9-(5-pyrido[3,4-b]indol-9-ylpentyl)pyrido[3,4-b]indole is c1ccc2c(c1)c1ccncc1n2CCCCCn1c2ccccc2c2ccncc21.
What is the InChIKey of 9-(5-pyrido[3,4-b]indol-9-ylpentyl)pyrido[3,4-b]indole?
The InChIKey is MRZCXQWEBCLSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4/c1(6-16-30-24-10-4-2-8-20(24)22-12-14-28-18-26(22)30)7-17-31-25-11-5-3-9-21(25)23-13-15-29-19-27(23)31/h2-5,8-15,18-19H,1,6-7,16-17H2.
What are the key properties of 9-(5-pyrido[3,4-b]indol-9-ylpentyl)pyrido[3,4-b]indole?
9-(5-pyrido[3,4-b]indol-9-ylpentyl)pyrido[3,4-b]indole has a molecular weight of 404.52 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-pyrido[3,4-b]indol-9-ylpentyl)pyrido[3,4-b]indole is sourced from PubChem (CID 46223112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).