tert-butyl 2-amino-4-[3-[(5-fluoro-1H-indole-2-carbonyl)amino]phenyl]imidazole-1-carboxylate

C23H22FN5O3 — CID 122191316

IUPACtert-butyl 2-amino-4-[3-[(5-fluoro-1H-indole-2-carbonyl)amino]phenyl]imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2cccc(NC(=O)c3cc4cc(F)ccc4[nH]3)c2)nc1N
InChIInChI=1S/C23H22FN5O3/c1-23(2,3)32-22(31)29-12-19(28-21(29)25)13-5-4-6-16(10-13)26-20(30)18-11-14-9-15(24)7-8-17(14)27-18/h4-12,27H,1-3H3,(H2,25,28)(H,26,30)
InChIKeyWTXYJTUSJXCAMS-UHFFFAOYSA-N
MW435.46 g/mol
LogP4.79
Rot. Bonds3

About tert-butyl 2-amino-4-[3-[(5-fluoro-1H-indole-2-carbonyl)amino]phenyl]imidazole-1-carboxylate

tert-butyl 2-amino-4-[3-[(5-fluoro-1H-indole-2-carbonyl)amino]phenyl]imidazole-1-carboxylate (PubChem CID 122191316) has the molecular formula C23H22FN5O3 and a molecular weight of 435.46 g/mol. Its IUPAC name is tert-butyl 2-amino-4-[3-[(5-fluoro-1H-indole-2-carbonyl)amino]phenyl]imidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-amino-4-[3-[(5-fluoro-1H-indole-2-carbonyl)amino]phenyl]imidazole-1-carboxylate
PubChem CID122191316
Molecular FormulaC23H22FN5O3
Molecular Weight435.46 g/mol
Exact Mass435.17
IUPAC Nametert-butyl 2-amino-4-[3-[(5-fluoro-1H-indole-2-carbonyl)amino]phenyl]imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2cccc(NC(=O)c3cc4cc(F)ccc4[nH]3)c2)nc1N
InChIInChI=1S/C23H22FN5O3/c1-23(2,3)32-22(31)29-12-19(28-21(29)25)13-5-4-6-16(10-13)26-20(30)18-11-14-9-15(24)7-8-17(14)27-18/h4-12,27H,1-3H3,(H2,25,28)(H,26,30)
InChIKeyWTXYJTUSJXCAMS-UHFFFAOYSA-N
XLogP4.79
TPSA115.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[2-amino-4-[4-[(5-fluoro-1H-indole-2-carbonyl)amino]phenyl]imidazol-1-yl] 2,2-dimethylpropanoate
CID 90675965
tert-butyl 2-amino-4-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]imidazole-1-carboxylate
CID 122191377
N-(4-carbamoylphenyl)-5-fluoro-1H-indole-2-carboxamide
CID 46557885
5-fluoro-N-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]-1H-indole-2-carboxamide
CID 39984636
ethyl N-[4-[(5-fluoro-1H-indole-2-carbonyl)amino]phenyl]carbamate
CID 60515778
5-amino-N-(4-fluorophenyl)-1H-indole-2-carboxamide
CID 62058585
5-fluoro-N-quinolin-6-yl-1H-indole-2-carboxamide
CID 4905152
5-fluoro-N-(3-methyl-4-pyridin-3-yloxyphenyl)-1H-indole-2-carboxamide
CID 60581236
5-fluoro-N-[4-(2-methoxyethoxy)phenyl]-1H-indole-2-carboxamide
CID 46433700
N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1H-indole-2-carboxamide
CID 26312296
5-fluoro-N-[4-(hydroxymethyl)phenyl]-1H-indole-2-carboxamide
CID 21014433
N-[3-(5-fluoro-1H-indol-2-yl)phenyl]butanamide
CID 46375026

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-4-[3-[(5-fluoro-1H-indole-2-carbonyl)amino]phenyl]imidazole-1-carboxylate?
The IUPAC name of tert-butyl 2-amino-4-[3-[(5-fluoro-1H-indole-2-carbonyl)amino]phenyl]imidazole-1-carboxylate (CID 122191316) is tert-butyl 2-amino-4-[3-[(5-fluoro-1H-indole-2-carbonyl)amino]phenyl]imidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-amino-4-[3-[(5-fluoro-1H-indole-2-carbonyl)amino]phenyl]imidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-amino-4-[3-[(5-fluoro-1H-indole-2-carbonyl)amino]phenyl]imidazole-1-carboxylate is CC(C)(C)OC(=O)n1cc(-c2cccc(NC(=O)c3cc4cc(F)ccc4[nH]3)c2)nc1N.
What is the InChIKey of tert-butyl 2-amino-4-[3-[(5-fluoro-1H-indole-2-carbonyl)amino]phenyl]imidazole-1-carboxylate?
The InChIKey is WTXYJTUSJXCAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O3/c1-23(2,3)32-22(31)29-12-19(28-21(29)25)13-5-4-6-16(10-13)26-20(30)18-11-14-9-15(24)7-8-17(14)27-18/h4-12,27H,1-3H3,(H2,25,28)(H,26,30).
What are the key properties of tert-butyl 2-amino-4-[3-[(5-fluoro-1H-indole-2-carbonyl)amino]phenyl]imidazole-1-carboxylate?
tert-butyl 2-amino-4-[3-[(5-fluoro-1H-indole-2-carbonyl)amino]phenyl]imidazole-1-carboxylate has a molecular weight of 435.46 g/mol, XLogP of 4.79, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-4-[3-[(5-fluoro-1H-indole-2-carbonyl)amino]phenyl]imidazole-1-carboxylate is sourced from PubChem (CID 122191316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).