1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-cyclobutyl-6-[4-(1,2,4-triazol-1-yl)butoxy]indol-2-yl]phenyl]carbamate

C34H33FN6O3 — CID 59426441

IUPAC1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-cyclobutyl-6-[4-(1,2,4-triazol-1-yl)butoxy]indol-2-yl]phenyl]carbamate
SMILESCC(OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCCCn4cncn4)cc3n2C2CCC2)cc1)c1ccc(F)cc1
InChIInChI=1S/C34H33FN6O3/c1-23(24-7-11-26(35)12-8-24)44-34(42)39-27-13-9-25(10-14-27)33-31(20-36)30-16-15-29(19-32(30)41(33)28-5-4-6-28)43-18-3-2-17-40-22-37-21-38-40/h7-16,19,21-23,28H,2-6,17-18H2,1H3,(H,39,42)
InChIKeyRYAGAXAWMVPTCJ-UHFFFAOYSA-N
MW592.68 g/mol
LogP7.80
Rot. Bonds11

About 1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-cyclobutyl-6-[4-(1,2,4-triazol-1-yl)butoxy]indol-2-yl]phenyl]carbamate

1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-cyclobutyl-6-[4-(1,2,4-triazol-1-yl)butoxy]indol-2-yl]phenyl]carbamate (PubChem CID 59426441) has the molecular formula C34H33FN6O3 and a molecular weight of 592.68 g/mol. Its IUPAC name is 1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-cyclobutyl-6-[4-(1,2,4-triazol-1-yl)butoxy]indol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Name1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-cyclobutyl-6-[4-(1,2,4-triazol-1-yl)butoxy]indol-2-yl]phenyl]carbamate
PubChem CID59426441
Molecular FormulaC34H33FN6O3
Molecular Weight592.68 g/mol
Exact Mass592.26
IUPAC Name1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-cyclobutyl-6-[4-(1,2,4-triazol-1-yl)butoxy]indol-2-yl]phenyl]carbamate
SMILESCC(OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCCCn4cncn4)cc3n2C2CCC2)cc1)c1ccc(F)cc1
InChIInChI=1S/C34H33FN6O3/c1-23(24-7-11-26(35)12-8-24)44-34(42)39-27-13-9-25(10-14-27)33-31(20-36)30-16-15-29(19-32(30)41(33)28-5-4-6-28)43-18-3-2-17-40-22-37-21-38-40/h7-16,19,21-23,28H,2-6,17-18H2,1H3,(H,39,42)
InChIKeyRYAGAXAWMVPTCJ-UHFFFAOYSA-N
XLogP7.80
TPSA106.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.68
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-cyclobutyl-6-[4-(1,2,4-triazol-1-yl)butoxy]indol-2-yl]phenyl]carbamate?
The IUPAC name of 1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-cyclobutyl-6-[4-(1,2,4-triazol-1-yl)butoxy]indol-2-yl]phenyl]carbamate (CID 59426441) is 1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-cyclobutyl-6-[4-(1,2,4-triazol-1-yl)butoxy]indol-2-yl]phenyl]carbamate.
What is the SMILES notation for 1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-cyclobutyl-6-[4-(1,2,4-triazol-1-yl)butoxy]indol-2-yl]phenyl]carbamate?
The canonical SMILES for 1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-cyclobutyl-6-[4-(1,2,4-triazol-1-yl)butoxy]indol-2-yl]phenyl]carbamate is CC(OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCCCn4cncn4)cc3n2C2CCC2)cc1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-cyclobutyl-6-[4-(1,2,4-triazol-1-yl)butoxy]indol-2-yl]phenyl]carbamate?
The InChIKey is RYAGAXAWMVPTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN6O3/c1-23(24-7-11-26(35)12-8-24)44-34(42)39-27-13-9-25(10-14-27)33-31(20-36)30-16-15-29(19-32(30)41(33)28-5-4-6-28)43-18-3-2-17-40-22-37-21-38-40/h7-16,19,21-23,28H,2-6,17-18H2,1H3,(H,39,42).
What are the key properties of 1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-cyclobutyl-6-[4-(1,2,4-triazol-1-yl)butoxy]indol-2-yl]phenyl]carbamate?
1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-cyclobutyl-6-[4-(1,2,4-triazol-1-yl)butoxy]indol-2-yl]phenyl]carbamate has a molecular weight of 592.68 g/mol, XLogP of 7.80, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-cyclobutyl-6-[4-(1,2,4-triazol-1-yl)butoxy]indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 59426441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).