1-(3-fluorophenyl)-5-[4-(3-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)phenoxy]-N,N-dimethylpent-1-en-3-amine

C37H40FN3O — CID 68640628

IUPAC1-(3-fluorophenyl)-5-[4-(3-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)phenoxy]-N,N-dimethylpent-1-en-3-amine
SMILESCCCCCC=Cc1cnc2[nH]c3ccc(-c4ccc(OCCC(C=Cc5cccc(F)c5)N(C)C)cc4)cc3c2c1
InChIInChI=1S/C37H40FN3O/c1-4-5-6-7-8-10-28-24-35-34-25-30(16-20-36(34)40-37(35)39-26-28)29-14-18-33(19-15-29)42-22-21-32(41(2)3)17-13-27-11-9-12-31(38)23-27/h8-20,23-26,32H,4-7,21-22H2,1-3H3,(H,39,40)
InChIKeyMNGMYSRZIQYBHR-UHFFFAOYSA-N
MW561.75 g/mol
LogP9.53
Rot. Bonds13

About 1-(3-fluorophenyl)-5-[4-(3-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)phenoxy]-N,N-dimethylpent-1-en-3-amine

1-(3-fluorophenyl)-5-[4-(3-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)phenoxy]-N,N-dimethylpent-1-en-3-amine (PubChem CID 68640628) has the molecular formula C37H40FN3O and a molecular weight of 561.75 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-5-[4-(3-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)phenoxy]-N,N-dimethylpent-1-en-3-amine.

Molecular Properties

Compound Name1-(3-fluorophenyl)-5-[4-(3-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)phenoxy]-N,N-dimethylpent-1-en-3-amine
PubChem CID68640628
Molecular FormulaC37H40FN3O
Molecular Weight561.75 g/mol
Exact Mass561.32
IUPAC Name1-(3-fluorophenyl)-5-[4-(3-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)phenoxy]-N,N-dimethylpent-1-en-3-amine
SMILESCCCCCC=Cc1cnc2[nH]c3ccc(-c4ccc(OCCC(C=Cc5cccc(F)c5)N(C)C)cc4)cc3c2c1
InChIInChI=1S/C37H40FN3O/c1-4-5-6-7-8-10-28-24-35-34-25-30(16-20-36(34)40-37(35)39-26-28)29-14-18-33(19-15-29)42-22-21-32(41(2)3)17-13-27-11-9-12-31(38)23-27/h8-20,23-26,32H,4-7,21-22H2,1-3H3,(H,39,40)
InChIKeyMNGMYSRZIQYBHR-UHFFFAOYSA-N
XLogP9.53
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.75
LogP ≤ 59.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-fluorophenyl)-5-[4-(3-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)phenoxy]-N,N-dimethylpent-1-en-3-amine 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 1-(3-fluorophenyl)-5-[4-(3-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)phenoxy]-N,N-dimethylpent-1-en-3-amine?
The IUPAC name of 1-(3-fluorophenyl)-5-[4-(3-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)phenoxy]-N,N-dimethylpent-1-en-3-amine (CID 68640628) is 1-(3-fluorophenyl)-5-[4-(3-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)phenoxy]-N,N-dimethylpent-1-en-3-amine.
What is the SMILES notation for 1-(3-fluorophenyl)-5-[4-(3-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)phenoxy]-N,N-dimethylpent-1-en-3-amine?
The canonical SMILES for 1-(3-fluorophenyl)-5-[4-(3-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)phenoxy]-N,N-dimethylpent-1-en-3-amine is CCCCCC=Cc1cnc2[nH]c3ccc(-c4ccc(OCCC(C=Cc5cccc(F)c5)N(C)C)cc4)cc3c2c1.
What is the InChIKey of 1-(3-fluorophenyl)-5-[4-(3-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)phenoxy]-N,N-dimethylpent-1-en-3-amine?
The InChIKey is MNGMYSRZIQYBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40FN3O/c1-4-5-6-7-8-10-28-24-35-34-25-30(16-20-36(34)40-37(35)39-26-28)29-14-18-33(19-15-29)42-22-21-32(41(2)3)17-13-27-11-9-12-31(38)23-27/h8-20,23-26,32H,4-7,21-22H2,1-3H3,(H,39,40).
What are the key properties of 1-(3-fluorophenyl)-5-[4-(3-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)phenoxy]-N,N-dimethylpent-1-en-3-amine?
1-(3-fluorophenyl)-5-[4-(3-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)phenoxy]-N,N-dimethylpent-1-en-3-amine has a molecular weight of 561.75 g/mol, XLogP of 9.53, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-5-[4-(3-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)phenoxy]-N,N-dimethylpent-1-en-3-amine is sourced from PubChem (CID 68640628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).