3-fluoro-1-methyl-9-(2-piperazin-1-ylethyl)pyrido[3,4-b]indole

C18H21FN4 — CID 144721934

IUPAC3-fluoro-1-methyl-9-(2-piperazin-1-ylethyl)pyrido[3,4-b]indole
SMILESCc1nc(F)cc2c3ccccc3n(CCN3CCNCC3)c12
InChIInChI=1S/C18H21FN4/c1-13-18-15(12-17(19)21-13)14-4-2-3-5-16(14)23(18)11-10-22-8-6-20-7-9-22/h2-5,12,20H,6-11H2,1H3
InChIKeyKVVCTEDXAXFINI-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.54
Rot. Bonds3

About 3-fluoro-1-methyl-9-(2-piperazin-1-ylethyl)pyrido[3,4-b]indole

3-fluoro-1-methyl-9-(2-piperazin-1-ylethyl)pyrido[3,4-b]indole (PubChem CID 144721934) has the molecular formula C18H21FN4 and a molecular weight of 312.39 g/mol. Its IUPAC name is 3-fluoro-1-methyl-9-(2-piperazin-1-ylethyl)pyrido[3,4-b]indole.

Molecular Properties

Compound Name3-fluoro-1-methyl-9-(2-piperazin-1-ylethyl)pyrido[3,4-b]indole
PubChem CID144721934
Molecular FormulaC18H21FN4
Molecular Weight312.39 g/mol
Exact Mass312.18
IUPAC Name3-fluoro-1-methyl-9-(2-piperazin-1-ylethyl)pyrido[3,4-b]indole
SMILESCc1nc(F)cc2c3ccccc3n(CCN3CCNCC3)c12
InChIInChI=1S/C18H21FN4/c1-13-18-15(12-17(19)21-13)14-4-2-3-5-16(14)23(18)11-10-22-8-6-20-7-9-22/h2-5,12,20H,6-11H2,1H3
InChIKeyKVVCTEDXAXFINI-UHFFFAOYSA-N
XLogP2.54
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-methyl-9-(2-piperazin-1-ylethyl)pyrido[3,4-b]indole?
The IUPAC name of 3-fluoro-1-methyl-9-(2-piperazin-1-ylethyl)pyrido[3,4-b]indole (CID 144721934) is 3-fluoro-1-methyl-9-(2-piperazin-1-ylethyl)pyrido[3,4-b]indole.
What is the SMILES notation for 3-fluoro-1-methyl-9-(2-piperazin-1-ylethyl)pyrido[3,4-b]indole?
The canonical SMILES for 3-fluoro-1-methyl-9-(2-piperazin-1-ylethyl)pyrido[3,4-b]indole is Cc1nc(F)cc2c3ccccc3n(CCN3CCNCC3)c12.
What is the InChIKey of 3-fluoro-1-methyl-9-(2-piperazin-1-ylethyl)pyrido[3,4-b]indole?
The InChIKey is KVVCTEDXAXFINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4/c1-13-18-15(12-17(19)21-13)14-4-2-3-5-16(14)23(18)11-10-22-8-6-20-7-9-22/h2-5,12,20H,6-11H2,1H3.
What are the key properties of 3-fluoro-1-methyl-9-(2-piperazin-1-ylethyl)pyrido[3,4-b]indole?
3-fluoro-1-methyl-9-(2-piperazin-1-ylethyl)pyrido[3,4-b]indole has a molecular weight of 312.39 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-methyl-9-(2-piperazin-1-ylethyl)pyrido[3,4-b]indole is sourced from PubChem (CID 144721934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).