propan-2-yl N-[4-(3-amino-1-cyclobutyl-6-ethylsulfinylindol-2-yl)phenyl]carbamate

C24H29N3O3S — CID 71177353

IUPACpropan-2-yl N-[4-(3-amino-1-cyclobutyl-6-ethylsulfinylindol-2-yl)phenyl]carbamate
SMILESCCS(=O)c1ccc2c(N)c(-c3ccc(NC(=O)OC(C)C)cc3)n(C3CCC3)c2c1
InChIInChI=1S/C24H29N3O3S/c1-4-31(29)19-12-13-20-21(14-19)27(18-6-5-7-18)23(22(20)25)16-8-10-17(11-9-16)26-24(28)30-15(2)3/h8-15,18H,4-7,25H2,1-3H3,(H,26,28)
InChIKeyQKMCEBQCKVJFHX-UHFFFAOYSA-N
MW439.58 g/mol
LogP5.70
Rot. Bonds6

About propan-2-yl N-[4-(3-amino-1-cyclobutyl-6-ethylsulfinylindol-2-yl)phenyl]carbamate

propan-2-yl N-[4-(3-amino-1-cyclobutyl-6-ethylsulfinylindol-2-yl)phenyl]carbamate (PubChem CID 71177353) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is propan-2-yl N-[4-(3-amino-1-cyclobutyl-6-ethylsulfinylindol-2-yl)phenyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[4-(3-amino-1-cyclobutyl-6-ethylsulfinylindol-2-yl)phenyl]carbamate
PubChem CID71177353
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Namepropan-2-yl N-[4-(3-amino-1-cyclobutyl-6-ethylsulfinylindol-2-yl)phenyl]carbamate
SMILESCCS(=O)c1ccc2c(N)c(-c3ccc(NC(=O)OC(C)C)cc3)n(C3CCC3)c2c1
InChIInChI=1S/C24H29N3O3S/c1-4-31(29)19-12-13-20-21(14-19)27(18-6-5-7-18)23(22(20)25)16-8-10-17(11-9-16)26-24(28)30-15(2)3/h8-15,18H,4-7,25H2,1-3H3,(H,26,28)
InChIKeyQKMCEBQCKVJFHX-UHFFFAOYSA-N
XLogP5.70
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.58
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-(3-amino-1-cyclobutyl-6-ethylsulfinylindol-2-yl)phenyl]carbamate?
The IUPAC name of propan-2-yl N-[4-(3-amino-1-cyclobutyl-6-ethylsulfinylindol-2-yl)phenyl]carbamate (CID 71177353) is propan-2-yl N-[4-(3-amino-1-cyclobutyl-6-ethylsulfinylindol-2-yl)phenyl]carbamate.
What is the SMILES notation for propan-2-yl N-[4-(3-amino-1-cyclobutyl-6-ethylsulfinylindol-2-yl)phenyl]carbamate?
The canonical SMILES for propan-2-yl N-[4-(3-amino-1-cyclobutyl-6-ethylsulfinylindol-2-yl)phenyl]carbamate is CCS(=O)c1ccc2c(N)c(-c3ccc(NC(=O)OC(C)C)cc3)n(C3CCC3)c2c1.
What is the InChIKey of propan-2-yl N-[4-(3-amino-1-cyclobutyl-6-ethylsulfinylindol-2-yl)phenyl]carbamate?
The InChIKey is QKMCEBQCKVJFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-4-31(29)19-12-13-20-21(14-19)27(18-6-5-7-18)23(22(20)25)16-8-10-17(11-9-16)26-24(28)30-15(2)3/h8-15,18H,4-7,25H2,1-3H3,(H,26,28).
What are the key properties of propan-2-yl N-[4-(3-amino-1-cyclobutyl-6-ethylsulfinylindol-2-yl)phenyl]carbamate?
propan-2-yl N-[4-(3-amino-1-cyclobutyl-6-ethylsulfinylindol-2-yl)phenyl]carbamate has a molecular weight of 439.58 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[4-(3-amino-1-cyclobutyl-6-ethylsulfinylindol-2-yl)phenyl]carbamate is sourced from PubChem (CID 71177353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).