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

C37H40FN3O — CID 68640629

IUPAC4-(2-fluorophenyl)-3-[4-(3-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)phenoxy]-N,N-dimethylpent-4-en-1-amine
SMILESC=C(c1ccccc1F)C(CCN(C)C)Oc1ccc(-c2ccc3[nH]c4ncc(C=CCCCCC)cc4c3c2)cc1
InChIInChI=1S/C37H40FN3O/c1-5-6-7-8-9-12-27-23-33-32-24-29(17-20-35(32)40-37(33)39-25-27)28-15-18-30(19-16-28)42-36(21-22-41(3)4)26(2)31-13-10-11-14-34(31)38/h9-20,23-25,36H,2,5-8,21-22H2,1,3-4H3,(H,39,40)
InChIKeyLEGQJRJFXMRLAO-UHFFFAOYSA-N
MW561.75 g/mol
LogP9.53
Rot. Bonds13

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

4-(2-fluorophenyl)-3-[4-(3-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)phenoxy]-N,N-dimethylpent-4-en-1-amine (PubChem CID 68640629) has the molecular formula C37H40FN3O and a molecular weight of 561.75 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-3-[4-(3-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)phenoxy]-N,N-dimethylpent-4-en-1-amine.

Molecular Properties

Compound Name4-(2-fluorophenyl)-3-[4-(3-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)phenoxy]-N,N-dimethylpent-4-en-1-amine
PubChem CID68640629
Molecular FormulaC37H40FN3O
Molecular Weight561.75 g/mol
Exact Mass561.32
IUPAC Name4-(2-fluorophenyl)-3-[4-(3-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)phenoxy]-N,N-dimethylpent-4-en-1-amine
SMILESC=C(c1ccccc1F)C(CCN(C)C)Oc1ccc(-c2ccc3[nH]c4ncc(C=CCCCCC)cc4c3c2)cc1
InChIInChI=1S/C37H40FN3O/c1-5-6-7-8-9-12-27-23-33-32-24-29(17-20-35(32)40-37(33)39-25-27)28-15-18-30(19-16-28)42-36(21-22-41(3)4)26(2)31-13-10-11-14-34(31)38/h9-20,23-25,36H,2,5-8,21-22H2,1,3-4H3,(H,39,40)
InChIKeyLEGQJRJFXMRLAO-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-3-[4-(3-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)phenoxy]-N,N-dimethylpent-4-en-1-amine?
The IUPAC name of 4-(2-fluorophenyl)-3-[4-(3-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)phenoxy]-N,N-dimethylpent-4-en-1-amine (CID 68640629) is 4-(2-fluorophenyl)-3-[4-(3-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)phenoxy]-N,N-dimethylpent-4-en-1-amine.
What is the SMILES notation for 4-(2-fluorophenyl)-3-[4-(3-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)phenoxy]-N,N-dimethylpent-4-en-1-amine?
The canonical SMILES for 4-(2-fluorophenyl)-3-[4-(3-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)phenoxy]-N,N-dimethylpent-4-en-1-amine is C=C(c1ccccc1F)C(CCN(C)C)Oc1ccc(-c2ccc3[nH]c4ncc(C=CCCCCC)cc4c3c2)cc1.
What is the InChIKey of 4-(2-fluorophenyl)-3-[4-(3-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)phenoxy]-N,N-dimethylpent-4-en-1-amine?
The InChIKey is LEGQJRJFXMRLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40FN3O/c1-5-6-7-8-9-12-27-23-33-32-24-29(17-20-35(32)40-37(33)39-25-27)28-15-18-30(19-16-28)42-36(21-22-41(3)4)26(2)31-13-10-11-14-34(31)38/h9-20,23-25,36H,2,5-8,21-22H2,1,3-4H3,(H,39,40).
What are the key properties of 4-(2-fluorophenyl)-3-[4-(3-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)phenoxy]-N,N-dimethylpent-4-en-1-amine?
4-(2-fluorophenyl)-3-[4-(3-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)phenoxy]-N,N-dimethylpent-4-en-1-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 4-(2-fluorophenyl)-3-[4-(3-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)phenoxy]-N,N-dimethylpent-4-en-1-amine is sourced from PubChem (CID 68640629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).