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

C28H28N6O3 — CID 59430571

IUPAC1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate
SMILESCC(OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCc4ncn[nH]4)cc3n2C2CCC2)cc1)C1CC1
InChIInChI=1S/C28H28N6O3/c1-17(18-5-6-18)37-28(35)32-20-9-7-19(8-10-20)27-24(14-29)23-12-11-22(36-15-26-30-16-31-33-26)13-25(23)34(27)21-3-2-4-21/h7-13,16-18,21H,2-6,15H2,1H3,(H,32,35)(H,30,31,33)
InChIKeyRYHVOHKXVJNBGV-UHFFFAOYSA-N
MW496.57 g/mol
LogP5.95
Rot. Bonds8

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

1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate (PubChem CID 59430571) has the molecular formula C28H28N6O3 and a molecular weight of 496.57 g/mol. Its IUPAC name is 1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Name1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate
PubChem CID59430571
Molecular FormulaC28H28N6O3
Molecular Weight496.57 g/mol
Exact Mass496.22
IUPAC Name1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate
SMILESCC(OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCc4ncn[nH]4)cc3n2C2CCC2)cc1)C1CC1
InChIInChI=1S/C28H28N6O3/c1-17(18-5-6-18)37-28(35)32-20-9-7-19(8-10-20)27-24(14-29)23-12-11-22(36-15-26-30-16-31-33-26)13-25(23)34(27)21-3-2-4-21/h7-13,16-18,21H,2-6,15H2,1H3,(H,32,35)(H,30,31,33)
InChIKeyRYHVOHKXVJNBGV-UHFFFAOYSA-N
XLogP5.95
TPSA117.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.57
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate?
The IUPAC name of 1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate (CID 59430571) is 1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate.
What is the SMILES notation for 1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate?
The canonical SMILES for 1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate is CC(OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCc4ncn[nH]4)cc3n2C2CCC2)cc1)C1CC1.
What is the InChIKey of 1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate?
The InChIKey is RYHVOHKXVJNBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O3/c1-17(18-5-6-18)37-28(35)32-20-9-7-19(8-10-20)27-24(14-29)23-12-11-22(36-15-26-30-16-31-33-26)13-25(23)34(27)21-3-2-4-21/h7-13,16-18,21H,2-6,15H2,1H3,(H,32,35)(H,30,31,33).
What are the key properties of 1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate?
1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate has a molecular weight of 496.57 g/mol, XLogP of 5.95, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylethyl N-[4-[3-cyano-1-cyclobutyl-6-(1H-1,2,4-triazol-5-ylmethoxy)indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 59430571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).