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

C39H44FN3O — CID 68641073

IUPACN,N-diethyl-1-(3-fluorophenyl)-5-[4-(3-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)phenoxy]pent-1-en-3-amine
SMILESCCCCCC=Cc1cnc2[nH]c3ccc(-c4ccc(OCCC(C=Cc5cccc(F)c5)N(CC)CC)cc4)cc3c2c1
InChIInChI=1S/C39H44FN3O/c1-4-7-8-9-10-12-30-26-37-36-27-32(18-22-38(36)42-39(37)41-28-30)31-16-20-35(21-17-31)44-24-23-34(43(5-2)6-3)19-15-29-13-11-14-33(40)25-29/h10-22,25-28,34H,4-9,23-24H2,1-3H3,(H,41,42)
InChIKeyXXCBWSMCPVUSEU-UHFFFAOYSA-N
MW589.80 g/mol
LogP10.31
Rot. Bonds15

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

N,N-diethyl-1-(3-fluorophenyl)-5-[4-(3-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)phenoxy]pent-1-en-3-amine (PubChem CID 68641073) has the molecular formula C39H44FN3O and a molecular weight of 589.80 g/mol. Its IUPAC name is N,N-diethyl-1-(3-fluorophenyl)-5-[4-(3-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)phenoxy]pent-1-en-3-amine.

Molecular Properties

Compound NameN,N-diethyl-1-(3-fluorophenyl)-5-[4-(3-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)phenoxy]pent-1-en-3-amine
PubChem CID68641073
Molecular FormulaC39H44FN3O
Molecular Weight589.80 g/mol
Exact Mass589.35
IUPAC NameN,N-diethyl-1-(3-fluorophenyl)-5-[4-(3-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)phenoxy]pent-1-en-3-amine
SMILESCCCCCC=Cc1cnc2[nH]c3ccc(-c4ccc(OCCC(C=Cc5cccc(F)c5)N(CC)CC)cc4)cc3c2c1
InChIInChI=1S/C39H44FN3O/c1-4-7-8-9-10-12-30-26-37-36-27-32(18-22-38(36)42-39(37)41-28-30)31-16-20-35(21-17-31)44-24-23-34(43(5-2)6-3)19-15-29-13-11-14-33(40)25-29/h10-22,25-28,34H,4-9,23-24H2,1-3H3,(H,41,42)
InChIKeyXXCBWSMCPVUSEU-UHFFFAOYSA-N
XLogP10.31
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.80
LogP ≤ 510.31
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 N,N-diethyl-1-(3-fluorophenyl)-5-[4-(3-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)phenoxy]pent-1-en-3-amine?
The IUPAC name of N,N-diethyl-1-(3-fluorophenyl)-5-[4-(3-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)phenoxy]pent-1-en-3-amine (CID 68641073) is N,N-diethyl-1-(3-fluorophenyl)-5-[4-(3-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)phenoxy]pent-1-en-3-amine.
What is the SMILES notation for N,N-diethyl-1-(3-fluorophenyl)-5-[4-(3-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)phenoxy]pent-1-en-3-amine?
The canonical SMILES for N,N-diethyl-1-(3-fluorophenyl)-5-[4-(3-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)phenoxy]pent-1-en-3-amine is CCCCCC=Cc1cnc2[nH]c3ccc(-c4ccc(OCCC(C=Cc5cccc(F)c5)N(CC)CC)cc4)cc3c2c1.
What is the InChIKey of N,N-diethyl-1-(3-fluorophenyl)-5-[4-(3-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)phenoxy]pent-1-en-3-amine?
The InChIKey is XXCBWSMCPVUSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44FN3O/c1-4-7-8-9-10-12-30-26-37-36-27-32(18-22-38(36)42-39(37)41-28-30)31-16-20-35(21-17-31)44-24-23-34(43(5-2)6-3)19-15-29-13-11-14-33(40)25-29/h10-22,25-28,34H,4-9,23-24H2,1-3H3,(H,41,42).
What are the key properties of N,N-diethyl-1-(3-fluorophenyl)-5-[4-(3-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)phenoxy]pent-1-en-3-amine?
N,N-diethyl-1-(3-fluorophenyl)-5-[4-(3-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)phenoxy]pent-1-en-3-amine has a molecular weight of 589.80 g/mol, XLogP of 10.31, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1-(3-fluorophenyl)-5-[4-(3-hept-1-enyl-9H-pyrido[2,3-b]indol-6-yl)phenoxy]pent-1-en-3-amine is sourced from PubChem (CID 68641073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).