tert-butyl 2-[4-[(6-carbamothioyl-1H-indole-2-carbonyl)amino]phenoxy]acetate

C22H23N3O4S — CID 10574395

IUPACtert-butyl 2-[4-[(6-carbamothioyl-1H-indole-2-carbonyl)amino]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(NC(=O)c2cc3ccc(C(N)=S)cc3[nH]2)cc1
InChIInChI=1S/C22H23N3O4S/c1-22(2,3)29-19(26)12-28-16-8-6-15(7-9-16)24-21(27)18-10-13-4-5-14(20(23)30)11-17(13)25-18/h4-11,25H,12H2,1-3H3,(H2,23,30)(H,24,27)
InChIKeyBHMLARHPIIOJMZ-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.77
Rot. Bonds6

About tert-butyl 2-[4-[(6-carbamothioyl-1H-indole-2-carbonyl)amino]phenoxy]acetate

tert-butyl 2-[4-[(6-carbamothioyl-1H-indole-2-carbonyl)amino]phenoxy]acetate (PubChem CID 10574395) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is tert-butyl 2-[4-[(6-carbamothioyl-1H-indole-2-carbonyl)amino]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(6-carbamothioyl-1H-indole-2-carbonyl)amino]phenoxy]acetate
PubChem CID10574395
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Nametert-butyl 2-[4-[(6-carbamothioyl-1H-indole-2-carbonyl)amino]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(NC(=O)c2cc3ccc(C(N)=S)cc3[nH]2)cc1
InChIInChI=1S/C22H23N3O4S/c1-22(2,3)29-19(26)12-28-16-8-6-15(7-9-16)24-21(27)18-10-13-4-5-14(20(23)30)11-17(13)25-18/h4-11,25H,12H2,1-3H3,(H2,23,30)(H,24,27)
InChIKeyBHMLARHPIIOJMZ-UHFFFAOYSA-N
XLogP3.77
TPSA106.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[4-[[6-(C-methylsulfanylcarbonimidoyl)-1H-indole-2-carbonyl]amino]phenoxy]acetate
CID 10765524
tert-butyl 2-[4-[(5-carbamothioyl-3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]acetate
CID 10670773
tert-butyl 2-[4-[(6-carbamimidoyl-2-benzofuran-1-carbonyl)amino]phenoxy]acetate
CID 67721890
methyl 4-[(6-methoxy-1H-indole-2-carbonyl)amino]benzoate
CID 134062049
tert-butyl 5-fluoro-4-[[4-[(4-fluorophenyl)carbamoyl]phenoxy]methyl]pent-4-enoate
CID 158619679
N-[4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-methoxy-1H-indole-2-carboxamide
CID 172935644
N-(4-ethylphenyl)-6-methoxy-1H-indole-2-carboxamide
CID 46555962
5-(2,2-dimethylpropanoyl)-N-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1H-indole-2-carboxamide
CID 58408911
6-tert-butyl-N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-1H-indole-2-carboxamide
CID 55655686
N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-(ethylamino)-1H-indole-2-carboxamide
CID 91510178
tert-butyl 7-[(5-carbamothioyl-1H-indole-2-carbonyl)amino]-3-ethylheptanoate
CID 10741349
methyl 2-[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]phenoxy]acetate
CID 122207546

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(6-carbamothioyl-1H-indole-2-carbonyl)amino]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-[(6-carbamothioyl-1H-indole-2-carbonyl)amino]phenoxy]acetate (CID 10574395) is tert-butyl 2-[4-[(6-carbamothioyl-1H-indole-2-carbonyl)amino]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-[(6-carbamothioyl-1H-indole-2-carbonyl)amino]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-[(6-carbamothioyl-1H-indole-2-carbonyl)amino]phenoxy]acetate is CC(C)(C)OC(=O)COc1ccc(NC(=O)c2cc3ccc(C(N)=S)cc3[nH]2)cc1.
What is the InChIKey of tert-butyl 2-[4-[(6-carbamothioyl-1H-indole-2-carbonyl)amino]phenoxy]acetate?
The InChIKey is BHMLARHPIIOJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-22(2,3)29-19(26)12-28-16-8-6-15(7-9-16)24-21(27)18-10-13-4-5-14(20(23)30)11-17(13)25-18/h4-11,25H,12H2,1-3H3,(H2,23,30)(H,24,27).
What are the key properties of tert-butyl 2-[4-[(6-carbamothioyl-1H-indole-2-carbonyl)amino]phenoxy]acetate?
tert-butyl 2-[4-[(6-carbamothioyl-1H-indole-2-carbonyl)amino]phenoxy]acetate has a molecular weight of 425.51 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(6-carbamothioyl-1H-indole-2-carbonyl)amino]phenoxy]acetate is sourced from PubChem (CID 10574395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).