N-(1-acetyl-2-tert-butylindol-5-yl)-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

C25H26N2O4 — CID 59129212

IUPACN-(1-acetyl-2-tert-butylindol-5-yl)-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESCC(=O)n1c(C(C)(C)C)cc2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc21
InChIInChI=1S/C25H26N2O4/c1-15(28)27-19-7-6-18(11-16(19)12-22(27)24(2,3)4)26-23(29)25(9-10-25)17-5-8-20-21(13-17)31-14-30-20/h5-8,11-13H,9-10,14H2,1-4H3,(H,26,29)
InChIKeyXZTDEZLCJCGAFL-UHFFFAOYSA-N
MW418.49 g/mol
LogP5.00
Rot. Bonds3

About N-(1-acetyl-2-tert-butylindol-5-yl)-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

N-(1-acetyl-2-tert-butylindol-5-yl)-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 59129212) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is N-(1-acetyl-2-tert-butylindol-5-yl)-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(1-acetyl-2-tert-butylindol-5-yl)-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
PubChem CID59129212
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC NameN-(1-acetyl-2-tert-butylindol-5-yl)-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESCC(=O)n1c(C(C)(C)C)cc2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc21
InChIInChI=1S/C25H26N2O4/c1-15(28)27-19-7-6-18(11-16(19)12-22(27)24(2,3)4)26-23(29)25(9-10-25)17-5-8-20-21(13-17)31-14-30-20/h5-8,11-13H,9-10,14H2,1-4H3,(H,26,29)
InChIKeyXZTDEZLCJCGAFL-UHFFFAOYSA-N
XLogP5.00
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-acetyl-2-tert-butylindol-5-yl)-1-(3,4-diethylphenyl)cyclopropane-1-carboxamide
CID 121258485
1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-(2-methoxyethyl)indol-5-yl]cyclopropane-1-carboxamide
CID 24763236
1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]cyclopropane-1-carboxamide;molecular hydrogen
CID 159884082
1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-[4-hydroxy-4-(methylamino)butyl]indol-5-yl]cyclopropane-1-carboxamide
CID 167278364
N-[2-tert-butyl-1-[(2S)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide
CID 59129490
1-(1,3-benzodioxol-5-yl)-N-(2-cyclopropyl-1-methylindol-5-yl)cyclopropane-1-carboxamide
CID 46199712
3-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]indol-1-yl]-2-oxopropanoic acid
CID 59129263
1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-(2,2-dihydroxyethyl)-6-fluoroindol-5-yl]cyclopropane-1-carboxamide
CID 130193821
N-[2-tert-butyl-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 59129373
N-[2-tert-butyl-1-[(5,5-dimethyloxolan-3-yl)methyl]indol-5-yl]-1-(2-ethyl-2-fluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 91168974
N-[2-tert-butyl-1-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
CID 159895394
1-(1,3-benzodioxol-5-yl)-N-[2-tert-butyl-1-[(2R)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]cyclopropane-1-carboxamide
CID 46199804

Frequently Asked Questions

What is the IUPAC name of N-(1-acetyl-2-tert-butylindol-5-yl)-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The IUPAC name of N-(1-acetyl-2-tert-butylindol-5-yl)-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 59129212) is N-(1-acetyl-2-tert-butylindol-5-yl)-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-(1-acetyl-2-tert-butylindol-5-yl)-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The canonical SMILES for N-(1-acetyl-2-tert-butylindol-5-yl)-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is CC(=O)n1c(C(C)(C)C)cc2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc21.
What is the InChIKey of N-(1-acetyl-2-tert-butylindol-5-yl)-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The InChIKey is XZTDEZLCJCGAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-15(28)27-19-7-6-18(11-16(19)12-22(27)24(2,3)4)26-23(29)25(9-10-25)17-5-8-20-21(13-17)31-14-30-20/h5-8,11-13H,9-10,14H2,1-4H3,(H,26,29).
What are the key properties of N-(1-acetyl-2-tert-butylindol-5-yl)-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
N-(1-acetyl-2-tert-butylindol-5-yl)-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 418.49 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-acetyl-2-tert-butylindol-5-yl)-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 59129212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).