tert-butyl N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate

C24H25N3O3 — CID 59424943

IUPACtert-butyl N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(O)cc3n2C2CCC2)cc1
InChIInChI=1S/C24H25N3O3/c1-24(2,3)30-23(29)26-16-9-7-15(8-10-16)22-20(14-25)19-12-11-18(28)13-21(19)27(22)17-5-4-6-17/h7-13,17,28H,4-6H2,1-3H3,(H,26,29)
InChIKeyLNIXFJNAFKSLAF-UHFFFAOYSA-N
MW403.48 g/mol
LogP5.96
Rot. Bonds3

About tert-butyl N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate

tert-butyl N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate (PubChem CID 59424943) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is tert-butyl N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate
PubChem CID59424943
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Nametert-butyl N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(O)cc3n2C2CCC2)cc1
InChIInChI=1S/C24H25N3O3/c1-24(2,3)30-23(29)26-16-9-7-15(8-10-16)22-20(14-25)19-12-11-18(28)13-21(19)27(22)17-5-4-6-17/h7-13,17,28H,4-6H2,1-3H3,(H,26,29)
InChIKeyLNIXFJNAFKSLAF-UHFFFAOYSA-N
XLogP5.96
TPSA87.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.48
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclopropyl-6-hydroxyindol-2-yl)phenyl]carbamate
CID 59430464
methyl N-[4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamate
CID 59425022
tert-butyl N-[4-(3-amino-1-cyclobutyl-6-cyclopropylindol-2-yl)phenyl]carbamate
CID 70858964
cyclopentyl N-[4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamate
CID 59425395
2,4-dimethylpentan-3-yl N-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate
CID 59425190
[(1R)-1-cyclopropylethyl] N-[4-(3-cyano-1-cyclobutyl-6-morpholin-4-ylindol-2-yl)phenyl]carbamate
CID 59425627
propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(4-methylpiperazine-1-carbonyl)indol-2-yl]phenyl]carbamate
CID 59424965
[(2S)-butan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate
CID 59606515
[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate
CID 59425527
1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2-ethoxyethoxy)indol-2-yl]phenyl]carbamate
CID 59425311
propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2-pyrrol-1-ylethoxy)indol-2-yl]phenyl]carbamate
CID 70798049
propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[1-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]carbamate
CID 140505142

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate (CID 59424943) is tert-butyl N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(O)cc3n2C2CCC2)cc1.
What is the InChIKey of tert-butyl N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate?
The InChIKey is LNIXFJNAFKSLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-24(2,3)30-23(29)26-16-9-7-15(8-10-16)22-20(14-25)19-12-11-18(28)13-21(19)27(22)17-5-4-6-17/h7-13,17,28H,4-6H2,1-3H3,(H,26,29).
What are the key properties of tert-butyl N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate?
tert-butyl N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate has a molecular weight of 403.48 g/mol, XLogP of 5.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamate is sourced from PubChem (CID 59424943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).