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

C27H28N6O3 — CID 66865290

IUPACpropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[2-(triazol-1-yl)ethoxy]indol-2-yl]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCn4ccnn4)cc3n2C2CCC2)cc1
InChIInChI=1S/C27H28N6O3/c1-18(2)36-27(34)30-20-8-6-19(7-9-20)26-24(17-28)23-11-10-22(35-15-14-32-13-12-29-31-32)16-25(23)33(26)21-4-3-5-21/h6-13,16,18,21H,3-5,14-15H2,1-2H3,(H,30,34)
InChIKeyODAYGWSFLOXVSI-UHFFFAOYSA-N
MW484.56 g/mol
LogP5.53
Rot. Bonds8

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

propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[2-(triazol-1-yl)ethoxy]indol-2-yl]phenyl]carbamate (PubChem CID 66865290) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[2-(triazol-1-yl)ethoxy]indol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[2-(triazol-1-yl)ethoxy]indol-2-yl]phenyl]carbamate
PubChem CID66865290
Molecular FormulaC27H28N6O3
Molecular Weight484.56 g/mol
Exact Mass484.22
IUPAC Namepropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[2-(triazol-1-yl)ethoxy]indol-2-yl]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCn4ccnn4)cc3n2C2CCC2)cc1
InChIInChI=1S/C27H28N6O3/c1-18(2)36-27(34)30-20-8-6-19(7-9-20)26-24(17-28)23-11-10-22(35-15-14-32-13-12-29-31-32)16-25(23)33(26)21-4-3-5-21/h6-13,16,18,21H,3-5,14-15H2,1-2H3,(H,30,34)
InChIKeyODAYGWSFLOXVSI-UHFFFAOYSA-N
XLogP5.53
TPSA106.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[2-(triazol-1-yl)ethoxy]indol-2-yl]phenyl]carbamate?
The IUPAC name of propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[2-(triazol-1-yl)ethoxy]indol-2-yl]phenyl]carbamate (CID 66865290) is propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[2-(triazol-1-yl)ethoxy]indol-2-yl]phenyl]carbamate.
What is the SMILES notation for propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[2-(triazol-1-yl)ethoxy]indol-2-yl]phenyl]carbamate?
The canonical SMILES for propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[2-(triazol-1-yl)ethoxy]indol-2-yl]phenyl]carbamate is CC(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCn4ccnn4)cc3n2C2CCC2)cc1.
What is the InChIKey of propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[2-(triazol-1-yl)ethoxy]indol-2-yl]phenyl]carbamate?
The InChIKey is ODAYGWSFLOXVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3/c1-18(2)36-27(34)30-20-8-6-19(7-9-20)26-24(17-28)23-11-10-22(35-15-14-32-13-12-29-31-32)16-25(23)33(26)21-4-3-5-21/h6-13,16,18,21H,3-5,14-15H2,1-2H3,(H,30,34).
What are the key properties of propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[2-(triazol-1-yl)ethoxy]indol-2-yl]phenyl]carbamate?
propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[2-(triazol-1-yl)ethoxy]indol-2-yl]phenyl]carbamate has a molecular weight of 484.56 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[2-(triazol-1-yl)ethoxy]indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 66865290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).