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

C23H23FN2O3 — CID 24763061

IUPACN-(2-tert-butyl-1H-indol-5-yl)-1-(6-fluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESCC(C)(C)c1cc2cc(NC(=O)C3(c4cc5c(cc4F)OCO5)CC3)ccc2[nH]1
InChIInChI=1S/C23H23FN2O3/c1-22(2,3)20-9-13-8-14(4-5-17(13)26-20)25-21(27)23(6-7-23)15-10-18-19(11-16(15)24)29-12-28-18/h4-5,8-11,26H,6-7,12H2,1-3H3,(H,25,27)
InChIKeyWYTQTQRRBUGZDH-UHFFFAOYSA-N
MW394.45 g/mol
LogP5.00
Rot. Bonds3

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

N-(2-tert-butyl-1H-indol-5-yl)-1-(6-fluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 24763061) has the molecular formula C23H23FN2O3 and a molecular weight of 394.45 g/mol. Its IUPAC name is N-(2-tert-butyl-1H-indol-5-yl)-1-(6-fluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(2-tert-butyl-1H-indol-5-yl)-1-(6-fluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
PubChem CID24763061
Molecular FormulaC23H23FN2O3
Molecular Weight394.45 g/mol
Exact Mass394.17
IUPAC NameN-(2-tert-butyl-1H-indol-5-yl)-1-(6-fluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESCC(C)(C)c1cc2cc(NC(=O)C3(c4cc5c(cc4F)OCO5)CC3)ccc2[nH]1
InChIInChI=1S/C23H23FN2O3/c1-22(2,3)20-9-13-8-14(4-5-17(13)26-20)25-21(27)23(6-7-23)15-10-18-19(11-16(15)24)29-12-28-18/h4-5,8-11,26H,6-7,12H2,1-3H3,(H,25,27)
InChIKeyWYTQTQRRBUGZDH-UHFFFAOYSA-N
XLogP5.00
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.45
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butyl-1H-indol-5-yl)-1-(6-fluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The IUPAC name of N-(2-tert-butyl-1H-indol-5-yl)-1-(6-fluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 24763061) is N-(2-tert-butyl-1H-indol-5-yl)-1-(6-fluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-(2-tert-butyl-1H-indol-5-yl)-1-(6-fluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The canonical SMILES for N-(2-tert-butyl-1H-indol-5-yl)-1-(6-fluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is CC(C)(C)c1cc2cc(NC(=O)C3(c4cc5c(cc4F)OCO5)CC3)ccc2[nH]1.
What is the InChIKey of N-(2-tert-butyl-1H-indol-5-yl)-1-(6-fluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The InChIKey is WYTQTQRRBUGZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O3/c1-22(2,3)20-9-13-8-14(4-5-17(13)26-20)25-21(27)23(6-7-23)15-10-18-19(11-16(15)24)29-12-28-18/h4-5,8-11,26H,6-7,12H2,1-3H3,(H,25,27).
What are the key properties of N-(2-tert-butyl-1H-indol-5-yl)-1-(6-fluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
N-(2-tert-butyl-1H-indol-5-yl)-1-(6-fluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 394.45 g/mol, XLogP of 5.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butyl-1H-indol-5-yl)-1-(6-fluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 24763061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).