1-cyclopropylethyl N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate

C29H27N5O3 — CID 66984358

IUPAC1-cyclopropylethyl N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate
SMILESCC(OC(=O)Nc1ccc(-c2c(C#N)c3ccc(Oc4ncccn4)cc3n2C2CCC2)cc1)C1CC1
InChIInChI=1S/C29H27N5O3/c1-18(19-6-7-19)36-29(35)33-21-10-8-20(9-11-21)27-25(17-30)24-13-12-23(37-28-31-14-3-15-32-28)16-26(24)34(27)22-4-2-5-22/h3,8-16,18-19,22H,2,4-7H2,1H3,(H,33,35)
InChIKeyLZNIOXSDLNFILJ-UHFFFAOYSA-N
MW493.57 g/mol
LogP6.83
Rot. Bonds7

About 1-cyclopropylethyl N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate

1-cyclopropylethyl N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate (PubChem CID 66984358) has the molecular formula C29H27N5O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is 1-cyclopropylethyl N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate.

Molecular Properties

Compound Name1-cyclopropylethyl N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate
PubChem CID66984358
Molecular FormulaC29H27N5O3
Molecular Weight493.57 g/mol
Exact Mass493.21
IUPAC Name1-cyclopropylethyl N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate
SMILESCC(OC(=O)Nc1ccc(-c2c(C#N)c3ccc(Oc4ncccn4)cc3n2C2CCC2)cc1)C1CC1
InChIInChI=1S/C29H27N5O3/c1-18(19-6-7-19)36-29(35)33-21-10-8-20(9-11-21)27-25(17-30)24-13-12-23(37-28-31-14-3-15-32-28)16-26(24)34(27)22-4-2-5-22/h3,8-16,18-19,22H,2,4-7H2,1H3,(H,33,35)
InChIKeyLZNIOXSDLNFILJ-UHFFFAOYSA-N
XLogP6.83
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.57
LogP ≤ 56.83
H-Bond Donors ≤ 51
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-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate?
The IUPAC name of 1-cyclopropylethyl N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate (CID 66984358) is 1-cyclopropylethyl N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate.
What is the SMILES notation for 1-cyclopropylethyl N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate?
The canonical SMILES for 1-cyclopropylethyl N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate is CC(OC(=O)Nc1ccc(-c2c(C#N)c3ccc(Oc4ncccn4)cc3n2C2CCC2)cc1)C1CC1.
What is the InChIKey of 1-cyclopropylethyl N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate?
The InChIKey is LZNIOXSDLNFILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O3/c1-18(19-6-7-19)36-29(35)33-21-10-8-20(9-11-21)27-25(17-30)24-13-12-23(37-28-31-14-3-15-32-28)16-26(24)34(27)22-4-2-5-22/h3,8-16,18-19,22H,2,4-7H2,1H3,(H,33,35).
What are the key properties of 1-cyclopropylethyl N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate?
1-cyclopropylethyl N-[4-(3-cyano-1-cyclobutyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate has a molecular weight of 493.57 g/mol, XLogP of 6.83, 7 rotatable bonds, 1 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-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate is sourced from PubChem (CID 66984358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).