[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamic acid;ethylcyclopropane

C25H27N3O3 — CID 143511119

IUPAC[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamic acid;ethylcyclopropane
SMILESCCC1CC1.N#Cc1c(-c2ccc(NC(=O)O)cc2)n(C2CCC2)c2cc(O)ccc12
InChIInChI=1S/C20H17N3O3.C5H10/c21-11-17-16-9-8-15(24)10-18(16)23(14-2-1-3-14)19(17)12-4-6-13(7-5-12)22-20(25)26;1-2-5-3-4-5/h4-10,14,22,24H,1-3H2,(H,25,26);5H,2-4H2,1H3
InChIKeyQFNBJBRYFPSVPB-UHFFFAOYSA-N
MW417.51 g/mol
LogP6.51
Rot. Bonds4

About [4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamic acid;ethylcyclopropane

[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamic acid;ethylcyclopropane (PubChem CID 143511119) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is [4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamic acid;ethylcyclopropane.

Molecular Properties

Compound Name[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamic acid;ethylcyclopropane
PubChem CID143511119
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamic acid;ethylcyclopropane
SMILESCCC1CC1.N#Cc1c(-c2ccc(NC(=O)O)cc2)n(C2CCC2)c2cc(O)ccc12
InChIInChI=1S/C20H17N3O3.C5H10/c21-11-17-16-9-8-15(24)10-18(16)23(14-2-1-3-14)19(17)12-4-6-13(7-5-12)22-20(25)26;1-2-5-3-4-5/h4-10,14,22,24H,1-3H2,(H,25,26);5H,2-4H2,1H3
InChIKeyQFNBJBRYFPSVPB-UHFFFAOYSA-N
XLogP6.51
TPSA98.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamic acid;ethylcyclopropane?
The IUPAC name of [4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamic acid;ethylcyclopropane (CID 143511119) is [4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamic acid;ethylcyclopropane.
What is the SMILES notation for [4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamic acid;ethylcyclopropane?
The canonical SMILES for [4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamic acid;ethylcyclopropane is CCC1CC1.N#Cc1c(-c2ccc(NC(=O)O)cc2)n(C2CCC2)c2cc(O)ccc12.
What is the InChIKey of [4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamic acid;ethylcyclopropane?
The InChIKey is QFNBJBRYFPSVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3.C5H10/c21-11-17-16-9-8-15(24)10-18(16)23(14-2-1-3-14)19(17)12-4-6-13(7-5-12)22-20(25)26;1-2-5-3-4-5/h4-10,14,22,24H,1-3H2,(H,25,26);5H,2-4H2,1H3.
What are the key properties of [4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamic acid;ethylcyclopropane?
[4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamic acid;ethylcyclopropane has a molecular weight of 417.51 g/mol, XLogP of 6.51, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-cyano-1-cyclobutyl-6-hydroxyindol-2-yl)phenyl]carbamic acid;ethylcyclopropane is sourced from PubChem (CID 143511119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).