N-butyl-N-[2-[2-[(2-fluoro-3-pyridinyl)methyl-(1H-indol-3-ylmethyl)amino]ethoxy]ethyl]cyclopentanamine

C28H39FN4O — CID 167070551

IUPACN-butyl-N-[2-[2-[(2-fluoro-3-pyridinyl)methyl-(1H-indol-3-ylmethyl)amino]ethoxy]ethyl]cyclopentanamine
SMILESCCCCN(CCOCCN(Cc1cccnc1F)Cc1c[nH]c2ccccc12)C1CCCC1
InChIInChI=1S/C28H39FN4O/c1-2-3-15-33(25-10-4-5-11-25)17-19-34-18-16-32(21-23-9-8-14-30-28(23)29)22-24-20-31-27-13-7-6-12-26(24)27/h6-9,12-14,20,25,31H,2-5,10-11,15-19,21-22H2,1H3
InChIKeyWCUWWTRSVFGPNE-UHFFFAOYSA-N
MW466.65 g/mol
LogP5.77
Rot. Bonds14

About N-butyl-N-[2-[2-[(2-fluoro-3-pyridinyl)methyl-(1H-indol-3-ylmethyl)amino]ethoxy]ethyl]cyclopentanamine

N-butyl-N-[2-[2-[(2-fluoro-3-pyridinyl)methyl-(1H-indol-3-ylmethyl)amino]ethoxy]ethyl]cyclopentanamine (PubChem CID 167070551) has the molecular formula C28H39FN4O and a molecular weight of 466.65 g/mol. Its IUPAC name is N-butyl-N-[2-[2-[(2-fluoro-3-pyridinyl)methyl-(1H-indol-3-ylmethyl)amino]ethoxy]ethyl]cyclopentanamine.

Molecular Properties

Compound NameN-butyl-N-[2-[2-[(2-fluoro-3-pyridinyl)methyl-(1H-indol-3-ylmethyl)amino]ethoxy]ethyl]cyclopentanamine
PubChem CID167070551
Molecular FormulaC28H39FN4O
Molecular Weight466.65 g/mol
Exact Mass466.31
IUPAC NameN-butyl-N-[2-[2-[(2-fluoro-3-pyridinyl)methyl-(1H-indol-3-ylmethyl)amino]ethoxy]ethyl]cyclopentanamine
SMILESCCCCN(CCOCCN(Cc1cccnc1F)Cc1c[nH]c2ccccc12)C1CCCC1
InChIInChI=1S/C28H39FN4O/c1-2-3-15-33(25-10-4-5-11-25)17-19-34-18-16-32(21-23-9-8-14-30-28(23)29)22-24-20-31-27-13-7-6-12-26(24)27/h6-9,12-14,20,25,31H,2-5,10-11,15-19,21-22H2,1H3
InChIKeyWCUWWTRSVFGPNE-UHFFFAOYSA-N
XLogP5.77
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.65
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-butyl-N-[2-[2-[(2-fluoro-3-pyridinyl)methyl-(1H-indol-3-ylmethyl)amino]ethoxy]ethyl]cyclopentanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[2-[(2-fluoro-3-pyridinyl)methyl-(1H-indol-3-ylmethyl)amino]ethoxy]ethyl]cyclopentanamine?
The IUPAC name of N-butyl-N-[2-[2-[(2-fluoro-3-pyridinyl)methyl-(1H-indol-3-ylmethyl)amino]ethoxy]ethyl]cyclopentanamine (CID 167070551) is N-butyl-N-[2-[2-[(2-fluoro-3-pyridinyl)methyl-(1H-indol-3-ylmethyl)amino]ethoxy]ethyl]cyclopentanamine.
What is the SMILES notation for N-butyl-N-[2-[2-[(2-fluoro-3-pyridinyl)methyl-(1H-indol-3-ylmethyl)amino]ethoxy]ethyl]cyclopentanamine?
The canonical SMILES for N-butyl-N-[2-[2-[(2-fluoro-3-pyridinyl)methyl-(1H-indol-3-ylmethyl)amino]ethoxy]ethyl]cyclopentanamine is CCCCN(CCOCCN(Cc1cccnc1F)Cc1c[nH]c2ccccc12)C1CCCC1.
What is the InChIKey of N-butyl-N-[2-[2-[(2-fluoro-3-pyridinyl)methyl-(1H-indol-3-ylmethyl)amino]ethoxy]ethyl]cyclopentanamine?
The InChIKey is WCUWWTRSVFGPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39FN4O/c1-2-3-15-33(25-10-4-5-11-25)17-19-34-18-16-32(21-23-9-8-14-30-28(23)29)22-24-20-31-27-13-7-6-12-26(24)27/h6-9,12-14,20,25,31H,2-5,10-11,15-19,21-22H2,1H3.
What are the key properties of N-butyl-N-[2-[2-[(2-fluoro-3-pyridinyl)methyl-(1H-indol-3-ylmethyl)amino]ethoxy]ethyl]cyclopentanamine?
N-butyl-N-[2-[2-[(2-fluoro-3-pyridinyl)methyl-(1H-indol-3-ylmethyl)amino]ethoxy]ethyl]cyclopentanamine has a molecular weight of 466.65 g/mol, XLogP of 5.77, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-[2-[(2-fluoro-3-pyridinyl)methyl-(1H-indol-3-ylmethyl)amino]ethoxy]ethyl]cyclopentanamine is sourced from PubChem (CID 167070551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).