1-cyclobutyl-2-[4-[(2-fluorophenyl)methylamino]phenyl]-6-(2-imidazol-1-ylethoxy)indole-3-carbonitrile

C31H28FN5O — CID 59425465

IUPAC1-cyclobutyl-2-[4-[(2-fluorophenyl)methylamino]phenyl]-6-(2-imidazol-1-ylethoxy)indole-3-carbonitrile
SMILESN#Cc1c(-c2ccc(NCc3ccccc3F)cc2)n(C2CCC2)c2cc(OCCn3ccnc3)ccc12
InChIInChI=1S/C31H28FN5O/c32-29-7-2-1-4-23(29)20-35-24-10-8-22(9-11-24)31-28(19-33)27-13-12-26(38-17-16-36-15-14-34-21-36)18-30(27)37(31)25-5-3-6-25/h1-2,4,7-15,18,21,25,35H,3,5-6,16-17,20H2
InChIKeySTYJRWVVSFPAPX-UHFFFAOYSA-N
MW505.60 g/mol
LogP6.93
Rot. Bonds9

About 1-cyclobutyl-2-[4-[(2-fluorophenyl)methylamino]phenyl]-6-(2-imidazol-1-ylethoxy)indole-3-carbonitrile

1-cyclobutyl-2-[4-[(2-fluorophenyl)methylamino]phenyl]-6-(2-imidazol-1-ylethoxy)indole-3-carbonitrile (PubChem CID 59425465) has the molecular formula C31H28FN5O and a molecular weight of 505.60 g/mol. Its IUPAC name is 1-cyclobutyl-2-[4-[(2-fluorophenyl)methylamino]phenyl]-6-(2-imidazol-1-ylethoxy)indole-3-carbonitrile.

Molecular Properties

Compound Name1-cyclobutyl-2-[4-[(2-fluorophenyl)methylamino]phenyl]-6-(2-imidazol-1-ylethoxy)indole-3-carbonitrile
PubChem CID59425465
Molecular FormulaC31H28FN5O
Molecular Weight505.60 g/mol
Exact Mass505.23
IUPAC Name1-cyclobutyl-2-[4-[(2-fluorophenyl)methylamino]phenyl]-6-(2-imidazol-1-ylethoxy)indole-3-carbonitrile
SMILESN#Cc1c(-c2ccc(NCc3ccccc3F)cc2)n(C2CCC2)c2cc(OCCn3ccnc3)ccc12
InChIInChI=1S/C31H28FN5O/c32-29-7-2-1-4-23(29)20-35-24-10-8-22(9-11-24)31-28(19-33)27-13-12-26(38-17-16-36-15-14-34-21-36)18-30(27)37(31)25-5-3-6-25/h1-2,4,7-15,18,21,25,35H,3,5-6,16-17,20H2
InChIKeySTYJRWVVSFPAPX-UHFFFAOYSA-N
XLogP6.93
TPSA67.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.60
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-2-[4-[(2-fluorophenyl)methylamino]phenyl]-6-(2-imidazol-1-ylethoxy)indole-3-carbonitrile?
The IUPAC name of 1-cyclobutyl-2-[4-[(2-fluorophenyl)methylamino]phenyl]-6-(2-imidazol-1-ylethoxy)indole-3-carbonitrile (CID 59425465) is 1-cyclobutyl-2-[4-[(2-fluorophenyl)methylamino]phenyl]-6-(2-imidazol-1-ylethoxy)indole-3-carbonitrile.
What is the SMILES notation for 1-cyclobutyl-2-[4-[(2-fluorophenyl)methylamino]phenyl]-6-(2-imidazol-1-ylethoxy)indole-3-carbonitrile?
The canonical SMILES for 1-cyclobutyl-2-[4-[(2-fluorophenyl)methylamino]phenyl]-6-(2-imidazol-1-ylethoxy)indole-3-carbonitrile is N#Cc1c(-c2ccc(NCc3ccccc3F)cc2)n(C2CCC2)c2cc(OCCn3ccnc3)ccc12.
What is the InChIKey of 1-cyclobutyl-2-[4-[(2-fluorophenyl)methylamino]phenyl]-6-(2-imidazol-1-ylethoxy)indole-3-carbonitrile?
The InChIKey is STYJRWVVSFPAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN5O/c32-29-7-2-1-4-23(29)20-35-24-10-8-22(9-11-24)31-28(19-33)27-13-12-26(38-17-16-36-15-14-34-21-36)18-30(27)37(31)25-5-3-6-25/h1-2,4,7-15,18,21,25,35H,3,5-6,16-17,20H2.
What are the key properties of 1-cyclobutyl-2-[4-[(2-fluorophenyl)methylamino]phenyl]-6-(2-imidazol-1-ylethoxy)indole-3-carbonitrile?
1-cyclobutyl-2-[4-[(2-fluorophenyl)methylamino]phenyl]-6-(2-imidazol-1-ylethoxy)indole-3-carbonitrile has a molecular weight of 505.60 g/mol, XLogP of 6.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-2-[4-[(2-fluorophenyl)methylamino]phenyl]-6-(2-imidazol-1-ylethoxy)indole-3-carbonitrile is sourced from PubChem (CID 59425465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).