1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-cyclobutyl-6-(4-imidazol-1-ylbutoxy)indol-2-yl]phenyl]carbamate

C35H34FN5O3 — CID 59426274

IUPAC1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-cyclobutyl-6-(4-imidazol-1-ylbutoxy)indol-2-yl]phenyl]carbamate
SMILESCC(OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCCCn4ccnc4)cc3n2C2CCC2)cc1)c1ccc(F)cc1
InChIInChI=1S/C35H34FN5O3/c1-24(25-7-11-27(36)12-8-25)44-35(42)39-28-13-9-26(10-14-28)34-32(22-37)31-16-15-30(21-33(31)41(34)29-5-4-6-29)43-20-3-2-18-40-19-17-38-23-40/h7-17,19,21,23-24,29H,2-6,18,20H2,1H3,(H,39,42)
InChIKeyWBEDCYOOFGNOLQ-UHFFFAOYSA-N
MW591.69 g/mol
LogP8.41
Rot. Bonds11

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

1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-cyclobutyl-6-(4-imidazol-1-ylbutoxy)indol-2-yl]phenyl]carbamate (PubChem CID 59426274) has the molecular formula C35H34FN5O3 and a molecular weight of 591.69 g/mol. Its IUPAC name is 1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-cyclobutyl-6-(4-imidazol-1-ylbutoxy)indol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Name1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-cyclobutyl-6-(4-imidazol-1-ylbutoxy)indol-2-yl]phenyl]carbamate
PubChem CID59426274
Molecular FormulaC35H34FN5O3
Molecular Weight591.69 g/mol
Exact Mass591.26
IUPAC Name1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-cyclobutyl-6-(4-imidazol-1-ylbutoxy)indol-2-yl]phenyl]carbamate
SMILESCC(OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCCCn4ccnc4)cc3n2C2CCC2)cc1)c1ccc(F)cc1
InChIInChI=1S/C35H34FN5O3/c1-24(25-7-11-27(36)12-8-25)44-35(42)39-28-13-9-26(10-14-28)34-32(22-37)31-16-15-30(21-33(31)41(34)29-5-4-6-29)43-20-3-2-18-40-19-17-38-23-40/h7-17,19,21,23-24,29H,2-6,18,20H2,1H3,(H,39,42)
InChIKeyWBEDCYOOFGNOLQ-UHFFFAOYSA-N
XLogP8.41
TPSA94.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.69
LogP ≤ 58.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-imidazol-1-ylbutoxy)indol-2-yl]phenyl]carbamate?
The IUPAC name of 1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-cyclobutyl-6-(4-imidazol-1-ylbutoxy)indol-2-yl]phenyl]carbamate (CID 59426274) is 1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-cyclobutyl-6-(4-imidazol-1-ylbutoxy)indol-2-yl]phenyl]carbamate.
What is the SMILES notation for 1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-cyclobutyl-6-(4-imidazol-1-ylbutoxy)indol-2-yl]phenyl]carbamate?
The canonical SMILES for 1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-cyclobutyl-6-(4-imidazol-1-ylbutoxy)indol-2-yl]phenyl]carbamate is CC(OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCCCn4ccnc4)cc3n2C2CCC2)cc1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-cyclobutyl-6-(4-imidazol-1-ylbutoxy)indol-2-yl]phenyl]carbamate?
The InChIKey is WBEDCYOOFGNOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN5O3/c1-24(25-7-11-27(36)12-8-25)44-35(42)39-28-13-9-26(10-14-28)34-32(22-37)31-16-15-30(21-33(31)41(34)29-5-4-6-29)43-20-3-2-18-40-19-17-38-23-40/h7-17,19,21,23-24,29H,2-6,18,20H2,1H3,(H,39,42).
What are the key properties of 1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-cyclobutyl-6-(4-imidazol-1-ylbutoxy)indol-2-yl]phenyl]carbamate?
1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-cyclobutyl-6-(4-imidazol-1-ylbutoxy)indol-2-yl]phenyl]carbamate has a molecular weight of 591.69 g/mol, XLogP of 8.41, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)ethyl N-[4-[3-cyano-1-cyclobutyl-6-(4-imidazol-1-ylbutoxy)indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 59426274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).