1-(4-fluorophenyl)ethyl N-[4-[3-amino-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate

C31H32FN3O4 — CID 70826196

IUPAC1-(4-fluorophenyl)ethyl N-[4-[3-amino-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate
SMILESCC(OC(=O)Nc1ccc(-c2c(N)c3ccc(OC4CCOCC4)cc3n2C2CC2)cc1)c1ccc(F)cc1
InChIInChI=1S/C31H32FN3O4/c1-19(20-2-6-22(32)7-3-20)38-31(36)34-23-8-4-21(5-9-23)30-29(33)27-13-12-26(39-25-14-16-37-17-15-25)18-28(27)35(30)24-10-11-24/h2-9,12-13,18-19,24-25H,10-11,14-17,33H2,1H3,(H,34,36)
InChIKeyMLBDKTMBDISCFV-UHFFFAOYSA-N
MW529.61 g/mol
LogP7.23
Rot. Bonds7

About 1-(4-fluorophenyl)ethyl N-[4-[3-amino-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate

1-(4-fluorophenyl)ethyl N-[4-[3-amino-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate (PubChem CID 70826196) has the molecular formula C31H32FN3O4 and a molecular weight of 529.61 g/mol. Its IUPAC name is 1-(4-fluorophenyl)ethyl N-[4-[3-amino-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Name1-(4-fluorophenyl)ethyl N-[4-[3-amino-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate
PubChem CID70826196
Molecular FormulaC31H32FN3O4
Molecular Weight529.61 g/mol
Exact Mass529.24
IUPAC Name1-(4-fluorophenyl)ethyl N-[4-[3-amino-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate
SMILESCC(OC(=O)Nc1ccc(-c2c(N)c3ccc(OC4CCOCC4)cc3n2C2CC2)cc1)c1ccc(F)cc1
InChIInChI=1S/C31H32FN3O4/c1-19(20-2-6-22(32)7-3-20)38-31(36)34-23-8-4-21(5-9-23)30-29(33)27-13-12-26(39-25-14-16-37-17-15-25)18-28(27)35(30)24-10-11-24/h2-9,12-13,18-19,24-25H,10-11,14-17,33H2,1H3,(H,34,36)
InChIKeyMLBDKTMBDISCFV-UHFFFAOYSA-N
XLogP7.23
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.61
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)ethyl N-[4-[3-amino-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate?
The IUPAC name of 1-(4-fluorophenyl)ethyl N-[4-[3-amino-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate (CID 70826196) is 1-(4-fluorophenyl)ethyl N-[4-[3-amino-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate.
What is the SMILES notation for 1-(4-fluorophenyl)ethyl N-[4-[3-amino-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate?
The canonical SMILES for 1-(4-fluorophenyl)ethyl N-[4-[3-amino-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate is CC(OC(=O)Nc1ccc(-c2c(N)c3ccc(OC4CCOCC4)cc3n2C2CC2)cc1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)ethyl N-[4-[3-amino-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate?
The InChIKey is MLBDKTMBDISCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN3O4/c1-19(20-2-6-22(32)7-3-20)38-31(36)34-23-8-4-21(5-9-23)30-29(33)27-13-12-26(39-25-14-16-37-17-15-25)18-28(27)35(30)24-10-11-24/h2-9,12-13,18-19,24-25H,10-11,14-17,33H2,1H3,(H,34,36).
What are the key properties of 1-(4-fluorophenyl)ethyl N-[4-[3-amino-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate?
1-(4-fluorophenyl)ethyl N-[4-[3-amino-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate has a molecular weight of 529.61 g/mol, XLogP of 7.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)ethyl N-[4-[3-amino-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 70826196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).