[(1R)-1-(4-fluorophenyl)ethyl] N-[4-[3-cyano-1-cyclopropyl-6-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]carbamate

C32H28FN5O3 — CID 59425492

IUPAC[(1R)-1-(4-fluorophenyl)ethyl] N-[4-[3-cyano-1-cyclopropyl-6-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]carbamate
SMILESC[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCn4ccnc4)cc3n2C2CC2)cc1)c1ccc(F)cc1
InChIInChI=1S/C32H28FN5O3/c1-21(22-2-6-24(33)7-3-22)41-32(39)36-25-8-4-23(5-9-25)31-29(19-34)28-13-12-27(18-30(28)38(31)26-10-11-26)40-17-16-37-15-14-35-20-37/h2-9,12-15,18,20-21,26H,10-11,16-17H2,1H3,(H,36,39)/t21-/m1/s1
InChIKeyPBTFTUMEESJAQK-OAQYLSRUSA-N
MW549.61 g/mol
LogP7.24
Rot. Bonds9

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

[(1R)-1-(4-fluorophenyl)ethyl] N-[4-[3-cyano-1-cyclopropyl-6-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]carbamate (PubChem CID 59425492) has the molecular formula C32H28FN5O3 and a molecular weight of 549.61 g/mol. Its IUPAC name is [(1R)-1-(4-fluorophenyl)ethyl] N-[4-[3-cyano-1-cyclopropyl-6-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(4-fluorophenyl)ethyl] N-[4-[3-cyano-1-cyclopropyl-6-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]carbamate
PubChem CID59425492
Molecular FormulaC32H28FN5O3
Molecular Weight549.61 g/mol
Exact Mass549.22
IUPAC Name[(1R)-1-(4-fluorophenyl)ethyl] N-[4-[3-cyano-1-cyclopropyl-6-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]carbamate
SMILESC[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCn4ccnc4)cc3n2C2CC2)cc1)c1ccc(F)cc1
InChIInChI=1S/C32H28FN5O3/c1-21(22-2-6-24(33)7-3-22)41-32(39)36-25-8-4-23(5-9-25)31-29(19-34)28-13-12-27(18-30(28)38(31)26-10-11-26)40-17-16-37-15-14-35-20-37/h2-9,12-15,18,20-21,26H,10-11,16-17H2,1H3,(H,36,39)/t21-/m1/s1
InChIKeyPBTFTUMEESJAQK-OAQYLSRUSA-N
XLogP7.24
TPSA94.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.61
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-fluorophenyl)ethyl] N-[4-[3-cyano-1-cyclopropyl-6-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]carbamate?
The IUPAC name of [(1R)-1-(4-fluorophenyl)ethyl] N-[4-[3-cyano-1-cyclopropyl-6-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]carbamate (CID 59425492) is [(1R)-1-(4-fluorophenyl)ethyl] N-[4-[3-cyano-1-cyclopropyl-6-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]carbamate.
What is the SMILES notation for [(1R)-1-(4-fluorophenyl)ethyl] N-[4-[3-cyano-1-cyclopropyl-6-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]carbamate?
The canonical SMILES for [(1R)-1-(4-fluorophenyl)ethyl] N-[4-[3-cyano-1-cyclopropyl-6-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]carbamate is C[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCn4ccnc4)cc3n2C2CC2)cc1)c1ccc(F)cc1.
What is the InChIKey of [(1R)-1-(4-fluorophenyl)ethyl] N-[4-[3-cyano-1-cyclopropyl-6-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]carbamate?
The InChIKey is PBTFTUMEESJAQK-OAQYLSRUSA-N. The full InChI is InChI=1S/C32H28FN5O3/c1-21(22-2-6-24(33)7-3-22)41-32(39)36-25-8-4-23(5-9-25)31-29(19-34)28-13-12-27(18-30(28)38(31)26-10-11-26)40-17-16-37-15-14-35-20-37/h2-9,12-15,18,20-21,26H,10-11,16-17H2,1H3,(H,36,39)/t21-/m1/s1.
What are the key properties of [(1R)-1-(4-fluorophenyl)ethyl] N-[4-[3-cyano-1-cyclopropyl-6-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]carbamate?
[(1R)-1-(4-fluorophenyl)ethyl] N-[4-[3-cyano-1-cyclopropyl-6-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]carbamate has a molecular weight of 549.61 g/mol, XLogP of 7.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-fluorophenyl)ethyl] N-[4-[3-cyano-1-cyclopropyl-6-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 59425492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).