propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(1,2,4-triazol-1-ylmethyl)indol-2-yl]phenyl]carbamate

C26H26N6O2 — CID 59424998

IUPACpropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(1,2,4-triazol-1-ylmethyl)indol-2-yl]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(Cn4cncn4)cc3n2C2CCC2)cc1
InChIInChI=1S/C26H26N6O2/c1-17(2)34-26(33)30-20-9-7-19(8-10-20)25-23(13-27)22-11-6-18(14-31-16-28-15-29-31)12-24(22)32(25)21-4-3-5-21/h6-12,15-17,21H,3-5,14H2,1-2H3,(H,30,33)
InChIKeyOCUMUTZWTBWEEO-UHFFFAOYSA-N
MW454.53 g/mol
LogP5.50
Rot. Bonds6

About propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(1,2,4-triazol-1-ylmethyl)indol-2-yl]phenyl]carbamate

propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(1,2,4-triazol-1-ylmethyl)indol-2-yl]phenyl]carbamate (PubChem CID 59424998) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(1,2,4-triazol-1-ylmethyl)indol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(1,2,4-triazol-1-ylmethyl)indol-2-yl]phenyl]carbamate
PubChem CID59424998
Molecular FormulaC26H26N6O2
Molecular Weight454.53 g/mol
Exact Mass454.21
IUPAC Namepropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(1,2,4-triazol-1-ylmethyl)indol-2-yl]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(Cn4cncn4)cc3n2C2CCC2)cc1
InChIInChI=1S/C26H26N6O2/c1-17(2)34-26(33)30-20-9-7-19(8-10-20)25-23(13-27)22-11-6-18(14-31-16-28-15-29-31)12-24(22)32(25)21-4-3-5-21/h6-12,15-17,21H,3-5,14H2,1-2H3,(H,30,33)
InChIKeyOCUMUTZWTBWEEO-UHFFFAOYSA-N
XLogP5.50
TPSA97.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(1,2,4-triazol-1-ylmethyl)indol-2-yl]phenyl]carbamate?
The IUPAC name of propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(1,2,4-triazol-1-ylmethyl)indol-2-yl]phenyl]carbamate (CID 59424998) is propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(1,2,4-triazol-1-ylmethyl)indol-2-yl]phenyl]carbamate.
What is the SMILES notation for propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(1,2,4-triazol-1-ylmethyl)indol-2-yl]phenyl]carbamate?
The canonical SMILES for propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(1,2,4-triazol-1-ylmethyl)indol-2-yl]phenyl]carbamate is CC(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(Cn4cncn4)cc3n2C2CCC2)cc1.
What is the InChIKey of propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(1,2,4-triazol-1-ylmethyl)indol-2-yl]phenyl]carbamate?
The InChIKey is OCUMUTZWTBWEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2/c1-17(2)34-26(33)30-20-9-7-19(8-10-20)25-23(13-27)22-11-6-18(14-31-16-28-15-29-31)12-24(22)32(25)21-4-3-5-21/h6-12,15-17,21H,3-5,14H2,1-2H3,(H,30,33).
What are the key properties of propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(1,2,4-triazol-1-ylmethyl)indol-2-yl]phenyl]carbamate?
propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(1,2,4-triazol-1-ylmethyl)indol-2-yl]phenyl]carbamate has a molecular weight of 454.53 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(1,2,4-triazol-1-ylmethyl)indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 59424998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).