propan-2-yl N-[4-[3-cyano-1-cyclopropyl-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate

C25H24N6O3 — CID 46946237

IUPACpropan-2-yl N-[4-[3-cyano-1-cyclopropyl-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCc4ncn[nH]4)cc3n2C2CC2)cc1
InChIInChI=1S/C25H24N6O3/c1-15(2)34-25(32)29-17-5-3-16(4-6-17)24-21(12-26)20-10-9-19(33-13-23-27-14-28-30-23)11-22(20)31(24)18-7-8-18/h3-6,9-11,14-15,18H,7-8,13H2,1-2H3,(H,29,32)(H,27,28,30)
InChIKeyIXFNHBGHLVXKRG-UHFFFAOYSA-N
MW456.51 g/mol
LogP5.17
Rot. Bonds7

About propan-2-yl N-[4-[3-cyano-1-cyclopropyl-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate

propan-2-yl N-[4-[3-cyano-1-cyclopropyl-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate (PubChem CID 46946237) has the molecular formula C25H24N6O3 and a molecular weight of 456.51 g/mol. Its IUPAC name is propan-2-yl N-[4-[3-cyano-1-cyclopropyl-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[4-[3-cyano-1-cyclopropyl-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate
PubChem CID46946237
Molecular FormulaC25H24N6O3
Molecular Weight456.51 g/mol
Exact Mass456.19
IUPAC Namepropan-2-yl N-[4-[3-cyano-1-cyclopropyl-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCc4ncn[nH]4)cc3n2C2CC2)cc1
InChIInChI=1S/C25H24N6O3/c1-15(2)34-25(32)29-17-5-3-16(4-6-17)24-21(12-26)20-10-9-19(33-13-23-27-14-28-30-23)11-22(20)31(24)18-7-8-18/h3-6,9-11,14-15,18H,7-8,13H2,1-2H3,(H,29,32)(H,27,28,30)
InChIKeyIXFNHBGHLVXKRG-UHFFFAOYSA-N
XLogP5.17
TPSA117.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.51
LogP ≤ 55.17
H-Bond Donors ≤ 52
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-cyclopropyl-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate?
The IUPAC name of propan-2-yl N-[4-[3-cyano-1-cyclopropyl-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate (CID 46946237) is propan-2-yl N-[4-[3-cyano-1-cyclopropyl-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate.
What is the SMILES notation for propan-2-yl N-[4-[3-cyano-1-cyclopropyl-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate?
The canonical SMILES for propan-2-yl N-[4-[3-cyano-1-cyclopropyl-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate is CC(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCc4ncn[nH]4)cc3n2C2CC2)cc1.
What is the InChIKey of propan-2-yl N-[4-[3-cyano-1-cyclopropyl-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate?
The InChIKey is IXFNHBGHLVXKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O3/c1-15(2)34-25(32)29-17-5-3-16(4-6-17)24-21(12-26)20-10-9-19(33-13-23-27-14-28-30-23)11-22(20)31(24)18-7-8-18/h3-6,9-11,14-15,18H,7-8,13H2,1-2H3,(H,29,32)(H,27,28,30).
What are the key properties of propan-2-yl N-[4-[3-cyano-1-cyclopropyl-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate?
propan-2-yl N-[4-[3-cyano-1-cyclopropyl-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate has a molecular weight of 456.51 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 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-cyclopropyl-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 46946237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).