[(1R)-1-(4-fluorophenyl)ethyl] N-[4-(3-amino-1-cyclobutyl-6-morpholin-4-ylindol-2-yl)phenyl]carbamate

C31H33FN4O3 — CID 70826212

IUPAC[(1R)-1-(4-fluorophenyl)ethyl] N-[4-(3-amino-1-cyclobutyl-6-morpholin-4-ylindol-2-yl)phenyl]carbamate
SMILESC[C@@H](OC(=O)Nc1ccc(-c2c(N)c3ccc(N4CCOCC4)cc3n2C2CCC2)cc1)c1ccc(F)cc1
InChIInChI=1S/C31H33FN4O3/c1-20(21-5-9-23(32)10-6-21)39-31(37)34-24-11-7-22(8-12-24)30-29(33)27-14-13-26(35-15-17-38-18-16-35)19-28(27)36(30)25-3-2-4-25/h5-14,19-20,25H,2-4,15-18,33H2,1H3,(H,34,37)/t20-/m1/s1
InChIKeyZIESLVYFOGCMHC-HXUWFJFHSA-N
MW528.63 g/mol
LogP6.90
Rot. Bonds6

About [(1R)-1-(4-fluorophenyl)ethyl] N-[4-(3-amino-1-cyclobutyl-6-morpholin-4-ylindol-2-yl)phenyl]carbamate

[(1R)-1-(4-fluorophenyl)ethyl] N-[4-(3-amino-1-cyclobutyl-6-morpholin-4-ylindol-2-yl)phenyl]carbamate (PubChem CID 70826212) has the molecular formula C31H33FN4O3 and a molecular weight of 528.63 g/mol. Its IUPAC name is [(1R)-1-(4-fluorophenyl)ethyl] N-[4-(3-amino-1-cyclobutyl-6-morpholin-4-ylindol-2-yl)phenyl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(4-fluorophenyl)ethyl] N-[4-(3-amino-1-cyclobutyl-6-morpholin-4-ylindol-2-yl)phenyl]carbamate
PubChem CID70826212
Molecular FormulaC31H33FN4O3
Molecular Weight528.63 g/mol
Exact Mass528.25
IUPAC Name[(1R)-1-(4-fluorophenyl)ethyl] N-[4-(3-amino-1-cyclobutyl-6-morpholin-4-ylindol-2-yl)phenyl]carbamate
SMILESC[C@@H](OC(=O)Nc1ccc(-c2c(N)c3ccc(N4CCOCC4)cc3n2C2CCC2)cc1)c1ccc(F)cc1
InChIInChI=1S/C31H33FN4O3/c1-20(21-5-9-23(32)10-6-21)39-31(37)34-24-11-7-22(8-12-24)30-29(33)27-14-13-26(35-15-17-38-18-16-35)19-28(27)36(30)25-3-2-4-25/h5-14,19-20,25H,2-4,15-18,33H2,1H3,(H,34,37)/t20-/m1/s1
InChIKeyZIESLVYFOGCMHC-HXUWFJFHSA-N
XLogP6.90
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.63
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-fluorophenyl)ethyl] N-[4-(3-amino-1-cyclobutyl-6-morpholin-4-ylindol-2-yl)phenyl]carbamate?
The IUPAC name of [(1R)-1-(4-fluorophenyl)ethyl] N-[4-(3-amino-1-cyclobutyl-6-morpholin-4-ylindol-2-yl)phenyl]carbamate (CID 70826212) is [(1R)-1-(4-fluorophenyl)ethyl] N-[4-(3-amino-1-cyclobutyl-6-morpholin-4-ylindol-2-yl)phenyl]carbamate.
What is the SMILES notation for [(1R)-1-(4-fluorophenyl)ethyl] N-[4-(3-amino-1-cyclobutyl-6-morpholin-4-ylindol-2-yl)phenyl]carbamate?
The canonical SMILES for [(1R)-1-(4-fluorophenyl)ethyl] N-[4-(3-amino-1-cyclobutyl-6-morpholin-4-ylindol-2-yl)phenyl]carbamate is C[C@@H](OC(=O)Nc1ccc(-c2c(N)c3ccc(N4CCOCC4)cc3n2C2CCC2)cc1)c1ccc(F)cc1.
What is the InChIKey of [(1R)-1-(4-fluorophenyl)ethyl] N-[4-(3-amino-1-cyclobutyl-6-morpholin-4-ylindol-2-yl)phenyl]carbamate?
The InChIKey is ZIESLVYFOGCMHC-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H33FN4O3/c1-20(21-5-9-23(32)10-6-21)39-31(37)34-24-11-7-22(8-12-24)30-29(33)27-14-13-26(35-15-17-38-18-16-35)19-28(27)36(30)25-3-2-4-25/h5-14,19-20,25H,2-4,15-18,33H2,1H3,(H,34,37)/t20-/m1/s1.
What are the key properties of [(1R)-1-(4-fluorophenyl)ethyl] N-[4-(3-amino-1-cyclobutyl-6-morpholin-4-ylindol-2-yl)phenyl]carbamate?
[(1R)-1-(4-fluorophenyl)ethyl] N-[4-(3-amino-1-cyclobutyl-6-morpholin-4-ylindol-2-yl)phenyl]carbamate has a molecular weight of 528.63 g/mol, XLogP of 6.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-fluorophenyl)ethyl] N-[4-(3-amino-1-cyclobutyl-6-morpholin-4-ylindol-2-yl)phenyl]carbamate is sourced from PubChem (CID 70826212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).