propan-2-yl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(3,3,3-trifluoroprop-1-ynyl)indol-2-yl]phenyl]carbamate

C30H31F3N2O4 — CID 59425275

IUPACpropan-2-yl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(3,3,3-trifluoroprop-1-ynyl)indol-2-yl]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(-c2c(C#CC(F)(F)F)c3ccc(OC4CCOCC4)cc3n2C2CCC2)cc1
InChIInChI=1S/C30H31F3N2O4/c1-19(2)38-29(36)34-21-8-6-20(7-9-21)28-26(12-15-30(31,32)33)25-11-10-24(39-23-13-16-37-17-14-23)18-27(25)35(28)22-4-3-5-22/h6-11,18-19,22-23H,3-5,13-14,16-17H2,1-2H3,(H,34,36)
InChIKeyIQLRTPMPZXZBDZ-UHFFFAOYSA-N
MW540.58 g/mol
LogP7.46
Rot. Bonds6

About propan-2-yl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(3,3,3-trifluoroprop-1-ynyl)indol-2-yl]phenyl]carbamate

propan-2-yl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(3,3,3-trifluoroprop-1-ynyl)indol-2-yl]phenyl]carbamate (PubChem CID 59425275) has the molecular formula C30H31F3N2O4 and a molecular weight of 540.58 g/mol. Its IUPAC name is propan-2-yl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(3,3,3-trifluoroprop-1-ynyl)indol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(3,3,3-trifluoroprop-1-ynyl)indol-2-yl]phenyl]carbamate
PubChem CID59425275
Molecular FormulaC30H31F3N2O4
Molecular Weight540.58 g/mol
Exact Mass540.22
IUPAC Namepropan-2-yl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(3,3,3-trifluoroprop-1-ynyl)indol-2-yl]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(-c2c(C#CC(F)(F)F)c3ccc(OC4CCOCC4)cc3n2C2CCC2)cc1
InChIInChI=1S/C30H31F3N2O4/c1-19(2)38-29(36)34-21-8-6-20(7-9-21)28-26(12-15-30(31,32)33)25-11-10-24(39-23-13-16-37-17-14-23)18-27(25)35(28)22-4-3-5-22/h6-11,18-19,22-23H,3-5,13-14,16-17H2,1-2H3,(H,34,36)
InChIKeyIQLRTPMPZXZBDZ-UHFFFAOYSA-N
XLogP7.46
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.58
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(3,3,3-trifluoroprop-1-ynyl)indol-2-yl]phenyl]carbamate?
The IUPAC name of propan-2-yl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(3,3,3-trifluoroprop-1-ynyl)indol-2-yl]phenyl]carbamate (CID 59425275) is propan-2-yl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(3,3,3-trifluoroprop-1-ynyl)indol-2-yl]phenyl]carbamate.
What is the SMILES notation for propan-2-yl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(3,3,3-trifluoroprop-1-ynyl)indol-2-yl]phenyl]carbamate?
The canonical SMILES for propan-2-yl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(3,3,3-trifluoroprop-1-ynyl)indol-2-yl]phenyl]carbamate is CC(C)OC(=O)Nc1ccc(-c2c(C#CC(F)(F)F)c3ccc(OC4CCOCC4)cc3n2C2CCC2)cc1.
What is the InChIKey of propan-2-yl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(3,3,3-trifluoroprop-1-ynyl)indol-2-yl]phenyl]carbamate?
The InChIKey is IQLRTPMPZXZBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N2O4/c1-19(2)38-29(36)34-21-8-6-20(7-9-21)28-26(12-15-30(31,32)33)25-11-10-24(39-23-13-16-37-17-14-23)18-27(25)35(28)22-4-3-5-22/h6-11,18-19,22-23H,3-5,13-14,16-17H2,1-2H3,(H,34,36).
What are the key properties of propan-2-yl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(3,3,3-trifluoroprop-1-ynyl)indol-2-yl]phenyl]carbamate?
propan-2-yl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(3,3,3-trifluoroprop-1-ynyl)indol-2-yl]phenyl]carbamate has a molecular weight of 540.58 g/mol, XLogP of 7.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(3,3,3-trifluoroprop-1-ynyl)indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 59425275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).