1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-6-fluoro-1-(2-hydroxyethyl)indol-5-yl]cyclopropane-1-carboxamide

C25H27FN2O4 — CID 59129172

IUPAC1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-6-fluoro-1-(2-hydroxyethyl)indol-5-yl]cyclopropane-1-carboxamide
SMILESCC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)c(F)cc2n1CCO
InChIInChI=1S/C25H27FN2O4/c1-24(2,3)22-11-15-10-18(17(26)13-19(15)28(22)8-9-29)27-23(30)25(6-7-25)16-4-5-20-21(12-16)32-14-31-20/h4-5,10-13,29H,6-9,14H2,1-3H3,(H,27,30)
InChIKeyUGYTWLLHXUXNRV-UHFFFAOYSA-N
MW438.50 g/mol
LogP4.47
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-6-fluoro-1-(2-hydroxyethyl)indol-5-yl]cyclopropane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-6-fluoro-1-(2-hydroxyethyl)indol-5-yl]cyclopropane-1-carboxamide (PubChem CID 59129172) has the molecular formula C25H27FN2O4 and a molecular weight of 438.50 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-6-fluoro-1-(2-hydroxyethyl)indol-5-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-6-fluoro-1-(2-hydroxyethyl)indol-5-yl]cyclopropane-1-carboxamide
PubChem CID59129172
Molecular FormulaC25H27FN2O4
Molecular Weight438.50 g/mol
Exact Mass438.20
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-6-fluoro-1-(2-hydroxyethyl)indol-5-yl]cyclopropane-1-carboxamide
SMILESCC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)c(F)cc2n1CCO
InChIInChI=1S/C25H27FN2O4/c1-24(2,3)22-11-15-10-18(17(26)13-19(15)28(22)8-9-29)27-23(30)25(6-7-25)16-4-5-20-21(12-16)32-14-31-20/h4-5,10-13,29H,6-9,14H2,1-3H3,(H,27,30)
InChIKeyUGYTWLLHXUXNRV-UHFFFAOYSA-N
XLogP4.47
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-6-fluoro-1-(2-hydroxyethyl)indol-5-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-6-fluoro-1-(2-hydroxyethyl)indol-5-yl]cyclopropane-1-carboxamide (CID 59129172) is 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-6-fluoro-1-(2-hydroxyethyl)indol-5-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-6-fluoro-1-(2-hydroxyethyl)indol-5-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-6-fluoro-1-(2-hydroxyethyl)indol-5-yl]cyclopropane-1-carboxamide is CC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)c(F)cc2n1CCO.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-6-fluoro-1-(2-hydroxyethyl)indol-5-yl]cyclopropane-1-carboxamide?
The InChIKey is UGYTWLLHXUXNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O4/c1-24(2,3)22-11-15-10-18(17(26)13-19(15)28(22)8-9-29)27-23(30)25(6-7-25)16-4-5-20-21(12-16)32-14-31-20/h4-5,10-13,29H,6-9,14H2,1-3H3,(H,27,30).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-6-fluoro-1-(2-hydroxyethyl)indol-5-yl]cyclopropane-1-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-6-fluoro-1-(2-hydroxyethyl)indol-5-yl]cyclopropane-1-carboxamide has a molecular weight of 438.50 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-6-fluoro-1-(2-hydroxyethyl)indol-5-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59129172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).