1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-7-(trifluoromethyl)-1H-indol-5-yl]cyclopropane-1-carboxamide

C24H23F3N2O3 — CID 24762823

IUPAC1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-7-(trifluoromethyl)-1H-indol-5-yl]cyclopropane-1-carboxamide
SMILESCC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)cc(C(F)(F)F)c2[nH]1
InChIInChI=1S/C24H23F3N2O3/c1-22(2,3)19-9-13-8-15(11-16(20(13)29-19)24(25,26)27)28-21(30)23(6-7-23)14-4-5-17-18(10-14)32-12-31-17/h4-5,8-11,29H,6-7,12H2,1-3H3,(H,28,30)
InChIKeyWDQDIIDMUYVMRG-UHFFFAOYSA-N
MW444.45 g/mol
LogP5.88
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-7-(trifluoromethyl)-1H-indol-5-yl]cyclopropane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-7-(trifluoromethyl)-1H-indol-5-yl]cyclopropane-1-carboxamide (PubChem CID 24762823) has the molecular formula C24H23F3N2O3 and a molecular weight of 444.45 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-7-(trifluoromethyl)-1H-indol-5-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-7-(trifluoromethyl)-1H-indol-5-yl]cyclopropane-1-carboxamide
PubChem CID24762823
Molecular FormulaC24H23F3N2O3
Molecular Weight444.45 g/mol
Exact Mass444.17
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-7-(trifluoromethyl)-1H-indol-5-yl]cyclopropane-1-carboxamide
SMILESCC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)cc(C(F)(F)F)c2[nH]1
InChIInChI=1S/C24H23F3N2O3/c1-22(2,3)19-9-13-8-15(11-16(20(13)29-19)24(25,26)27)28-21(30)23(6-7-23)14-4-5-17-18(10-14)32-12-31-17/h4-5,8-11,29H,6-7,12H2,1-3H3,(H,28,30)
InChIKeyWDQDIIDMUYVMRG-UHFFFAOYSA-N
XLogP5.88
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.45
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-7-(trifluoromethyl)-1H-indol-5-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-7-(trifluoromethyl)-1H-indol-5-yl]cyclopropane-1-carboxamide (CID 24762823) is 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-7-(trifluoromethyl)-1H-indol-5-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-7-(trifluoromethyl)-1H-indol-5-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-7-(trifluoromethyl)-1H-indol-5-yl]cyclopropane-1-carboxamide is CC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)cc(C(F)(F)F)c2[nH]1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-7-(trifluoromethyl)-1H-indol-5-yl]cyclopropane-1-carboxamide?
The InChIKey is WDQDIIDMUYVMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O3/c1-22(2,3)19-9-13-8-15(11-16(20(13)29-19)24(25,26)27)28-21(30)23(6-7-23)14-4-5-17-18(10-14)32-12-31-17/h4-5,8-11,29H,6-7,12H2,1-3H3,(H,28,30).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-7-(trifluoromethyl)-1H-indol-5-yl]cyclopropane-1-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-7-(trifluoromethyl)-1H-indol-5-yl]cyclopropane-1-carboxamide has a molecular weight of 444.45 g/mol, XLogP of 5.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-7-(trifluoromethyl)-1H-indol-5-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 24762823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).