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

C28H25N5O3 — CID 66984651

IUPAC1-cyclopropylethyl N-[4-(3-cyano-1-cyclopropyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate
SMILESCC(OC(=O)Nc1ccc(-c2c(C#N)c3ccc(Oc4ncccn4)cc3n2C2CC2)cc1)C1CC1
InChIInChI=1S/C28H25N5O3/c1-17(18-3-4-18)35-28(34)32-20-7-5-19(6-8-20)26-24(16-29)23-12-11-22(36-27-30-13-2-14-31-27)15-25(23)33(26)21-9-10-21/h2,5-8,11-15,17-18,21H,3-4,9-10H2,1H3,(H,32,34)
InChIKeySNSJTHNJCMACAW-UHFFFAOYSA-N
MW479.54 g/mol
LogP6.44
Rot. Bonds7

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

1-cyclopropylethyl N-[4-(3-cyano-1-cyclopropyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate (PubChem CID 66984651) has the molecular formula C28H25N5O3 and a molecular weight of 479.54 g/mol. Its IUPAC name is 1-cyclopropylethyl N-[4-(3-cyano-1-cyclopropyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate.

Molecular Properties

Compound Name1-cyclopropylethyl N-[4-(3-cyano-1-cyclopropyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate
PubChem CID66984651
Molecular FormulaC28H25N5O3
Molecular Weight479.54 g/mol
Exact Mass479.20
IUPAC Name1-cyclopropylethyl N-[4-(3-cyano-1-cyclopropyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate
SMILESCC(OC(=O)Nc1ccc(-c2c(C#N)c3ccc(Oc4ncccn4)cc3n2C2CC2)cc1)C1CC1
InChIInChI=1S/C28H25N5O3/c1-17(18-3-4-18)35-28(34)32-20-7-5-19(6-8-20)26-24(16-29)23-12-11-22(36-27-30-13-2-14-31-27)15-25(23)33(26)21-9-10-21/h2,5-8,11-15,17-18,21H,3-4,9-10H2,1H3,(H,32,34)
InChIKeySNSJTHNJCMACAW-UHFFFAOYSA-N
XLogP6.44
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.54
LogP ≤ 56.44
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-cyclopropyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate?
The IUPAC name of 1-cyclopropylethyl N-[4-(3-cyano-1-cyclopropyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate (CID 66984651) is 1-cyclopropylethyl N-[4-(3-cyano-1-cyclopropyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate.
What is the SMILES notation for 1-cyclopropylethyl N-[4-(3-cyano-1-cyclopropyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate?
The canonical SMILES for 1-cyclopropylethyl N-[4-(3-cyano-1-cyclopropyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate is CC(OC(=O)Nc1ccc(-c2c(C#N)c3ccc(Oc4ncccn4)cc3n2C2CC2)cc1)C1CC1.
What is the InChIKey of 1-cyclopropylethyl N-[4-(3-cyano-1-cyclopropyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate?
The InChIKey is SNSJTHNJCMACAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O3/c1-17(18-3-4-18)35-28(34)32-20-7-5-19(6-8-20)26-24(16-29)23-12-11-22(36-27-30-13-2-14-31-27)15-25(23)33(26)21-9-10-21/h2,5-8,11-15,17-18,21H,3-4,9-10H2,1H3,(H,32,34).
What are the key properties of 1-cyclopropylethyl N-[4-(3-cyano-1-cyclopropyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate?
1-cyclopropylethyl N-[4-(3-cyano-1-cyclopropyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate has a molecular weight of 479.54 g/mol, XLogP of 6.44, 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-cyclopropyl-6-pyrimidin-2-yloxyindol-2-yl)phenyl]carbamate is sourced from PubChem (CID 66984651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).