[(1R)-1-phenylethyl] N-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate

C32H35N3O4 — CID 71177365

IUPAC[(1R)-1-phenylethyl] N-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate
SMILESC[C@@H](OC(=O)Nc1ccc(-c2c(N)c3ccc(OC4CCOCC4)cc3n2C2CCC2)cc1)c1ccccc1
InChIInChI=1S/C32H35N3O4/c1-21(22-6-3-2-4-7-22)38-32(36)34-24-12-10-23(11-13-24)31-30(33)28-15-14-27(39-26-16-18-37-19-17-26)20-29(28)35(31)25-8-5-9-25/h2-4,6-7,10-15,20-21,25-26H,5,8-9,16-19,33H2,1H3,(H,34,36)/t21-/m1/s1
InChIKeyMMFXTVUXWFEBKS-OAQYLSRUSA-N
MW525.65 g/mol
LogP7.48
Rot. Bonds7

About [(1R)-1-phenylethyl] N-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate

[(1R)-1-phenylethyl] N-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate (PubChem CID 71177365) has the molecular formula C32H35N3O4 and a molecular weight of 525.65 g/mol. Its IUPAC name is [(1R)-1-phenylethyl] N-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Name[(1R)-1-phenylethyl] N-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate
PubChem CID71177365
Molecular FormulaC32H35N3O4
Molecular Weight525.65 g/mol
Exact Mass525.26
IUPAC Name[(1R)-1-phenylethyl] N-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate
SMILESC[C@@H](OC(=O)Nc1ccc(-c2c(N)c3ccc(OC4CCOCC4)cc3n2C2CCC2)cc1)c1ccccc1
InChIInChI=1S/C32H35N3O4/c1-21(22-6-3-2-4-7-22)38-32(36)34-24-12-10-23(11-13-24)31-30(33)28-15-14-27(39-26-16-18-37-19-17-26)20-29(28)35(31)25-8-5-9-25/h2-4,6-7,10-15,20-21,25-26H,5,8-9,16-19,33H2,1H3,(H,34,36)/t21-/m1/s1
InChIKeyMMFXTVUXWFEBKS-OAQYLSRUSA-N
XLogP7.48
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-phenylethyl] N-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate?
The IUPAC name of [(1R)-1-phenylethyl] N-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate (CID 71177365) is [(1R)-1-phenylethyl] N-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate.
What is the SMILES notation for [(1R)-1-phenylethyl] N-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate?
The canonical SMILES for [(1R)-1-phenylethyl] N-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate is C[C@@H](OC(=O)Nc1ccc(-c2c(N)c3ccc(OC4CCOCC4)cc3n2C2CCC2)cc1)c1ccccc1.
What is the InChIKey of [(1R)-1-phenylethyl] N-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate?
The InChIKey is MMFXTVUXWFEBKS-OAQYLSRUSA-N. The full InChI is InChI=1S/C32H35N3O4/c1-21(22-6-3-2-4-7-22)38-32(36)34-24-12-10-23(11-13-24)31-30(33)28-15-14-27(39-26-16-18-37-19-17-26)20-29(28)35(31)25-8-5-9-25/h2-4,6-7,10-15,20-21,25-26H,5,8-9,16-19,33H2,1H3,(H,34,36)/t21-/m1/s1.
What are the key properties of [(1R)-1-phenylethyl] N-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate?
[(1R)-1-phenylethyl] N-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate has a molecular weight of 525.65 g/mol, XLogP of 7.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-phenylethyl] N-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 71177365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).