N-(2-tert-butyl-6-fluoro-1H-indol-5-yl)-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide

C22H23FN2O3 — CID 70890563

IUPACN-(2-tert-butyl-6-fluoro-1H-indol-5-yl)-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide
SMILESCC(C)(C)c1cc2cc(NC(=O)C3(c4ccc(O)c(O)c4)CC3)c(F)cc2[nH]1
InChIInChI=1S/C22H23FN2O3/c1-21(2,3)19-9-12-8-16(14(23)11-15(12)24-19)25-20(28)22(6-7-22)13-4-5-17(26)18(27)10-13/h4-5,8-11,24,26-27H,6-7H2,1-3H3,(H,25,28)
InChIKeyXBHLFXRIUJZYQB-UHFFFAOYSA-N
MW382.44 g/mol
LogP4.69
Rot. Bonds3

About N-(2-tert-butyl-6-fluoro-1H-indol-5-yl)-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide

N-(2-tert-butyl-6-fluoro-1H-indol-5-yl)-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide (PubChem CID 70890563) has the molecular formula C22H23FN2O3 and a molecular weight of 382.44 g/mol. Its IUPAC name is N-(2-tert-butyl-6-fluoro-1H-indol-5-yl)-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(2-tert-butyl-6-fluoro-1H-indol-5-yl)-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide
PubChem CID70890563
Molecular FormulaC22H23FN2O3
Molecular Weight382.44 g/mol
Exact Mass382.17
IUPAC NameN-(2-tert-butyl-6-fluoro-1H-indol-5-yl)-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide
SMILESCC(C)(C)c1cc2cc(NC(=O)C3(c4ccc(O)c(O)c4)CC3)c(F)cc2[nH]1
InChIInChI=1S/C22H23FN2O3/c1-21(2,3)19-9-12-8-16(14(23)11-15(12)24-19)25-20(28)22(6-7-22)13-4-5-17(26)18(27)10-13/h4-5,8-11,24,26-27H,6-7H2,1-3H3,(H,25,28)
InChIKeyXBHLFXRIUJZYQB-UHFFFAOYSA-N
XLogP4.69
TPSA85.35 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butyl-6-fluoro-1H-indol-5-yl)-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide?
The IUPAC name of N-(2-tert-butyl-6-fluoro-1H-indol-5-yl)-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide (CID 70890563) is N-(2-tert-butyl-6-fluoro-1H-indol-5-yl)-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-(2-tert-butyl-6-fluoro-1H-indol-5-yl)-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-(2-tert-butyl-6-fluoro-1H-indol-5-yl)-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide is CC(C)(C)c1cc2cc(NC(=O)C3(c4ccc(O)c(O)c4)CC3)c(F)cc2[nH]1.
What is the InChIKey of N-(2-tert-butyl-6-fluoro-1H-indol-5-yl)-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide?
The InChIKey is XBHLFXRIUJZYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O3/c1-21(2,3)19-9-12-8-16(14(23)11-15(12)24-19)25-20(28)22(6-7-22)13-4-5-17(26)18(27)10-13/h4-5,8-11,24,26-27H,6-7H2,1-3H3,(H,25,28).
What are the key properties of N-(2-tert-butyl-6-fluoro-1H-indol-5-yl)-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide?
N-(2-tert-butyl-6-fluoro-1H-indol-5-yl)-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide has a molecular weight of 382.44 g/mol, XLogP of 4.69, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butyl-6-fluoro-1H-indol-5-yl)-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 70890563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).