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

C23H25N3O4S — CID 10765524

IUPACtert-butyl 2-[4-[[6-(C-methylsulfanylcarbonimidoyl)-1H-indole-2-carbonyl]amino]phenoxy]acetate
SMILES[H]/N=C(\SC)c1ccc2cc(C(=O)Nc3ccc(OCC(=O)OC(C)(C)C)cc3)[nH]c2c1
InChIInChI=1S/C23H25N3O4S/c1-23(2,3)30-20(27)13-29-17-9-7-16(8-10-17)25-22(28)19-11-14-5-6-15(21(24)31-4)12-18(14)26-19/h5-12,24,26H,13H2,1-4H3,(H,25,28)/b24-21-
InChIKeyXSTBUTRZWIRCEO-FLFQWRMESA-N
MW439.54 g/mol
LogP4.83
Rot. Bonds6

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

tert-butyl 2-[4-[[6-(C-methylsulfanylcarbonimidoyl)-1H-indole-2-carbonyl]amino]phenoxy]acetate (PubChem CID 10765524) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is tert-butyl 2-[4-[[6-(C-methylsulfanylcarbonimidoyl)-1H-indole-2-carbonyl]amino]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[6-(C-methylsulfanylcarbonimidoyl)-1H-indole-2-carbonyl]amino]phenoxy]acetate
PubChem CID10765524
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Nametert-butyl 2-[4-[[6-(C-methylsulfanylcarbonimidoyl)-1H-indole-2-carbonyl]amino]phenoxy]acetate
SMILES[H]/N=C(\SC)c1ccc2cc(C(=O)Nc3ccc(OCC(=O)OC(C)(C)C)cc3)[nH]c2c1
InChIInChI=1S/C23H25N3O4S/c1-23(2,3)30-20(27)13-29-17-9-7-16(8-10-17)25-22(28)19-11-14-5-6-15(21(24)31-4)12-18(14)26-19/h5-12,24,26H,13H2,1-4H3,(H,25,28)/b24-21-
InChIKeyXSTBUTRZWIRCEO-FLFQWRMESA-N
XLogP4.83
TPSA104.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[4-[(6-carbamothioyl-1H-indole-2-carbonyl)amino]phenoxy]acetate
CID 10574395
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
N-(4-ethylphenyl)-6-methoxy-1H-indole-2-carboxamide
CID 46555962
tert-butyl 5-fluoro-4-[[4-[(4-fluorophenyl)carbamoyl]phenoxy]methyl]pent-4-enoate
CID 158619679
methyl 6-butoxy-1H-indole-2-carboximidothioate
CID 168832216
tert-butyl 2-[4-[2-(6-carbamimidoylnaphthalen-2-yl)ethyl]phenoxy]acetate
CID 10644932
tert-butyl 7-[[6-(C-methylsulfanylcarbonimidoyl)-1H-indazole-3-carbonyl]amino]heptanoate
CID 10645718
4-O-tert-butyl 1-O-methyl (2S)-2-[[3-[[4-(C-methylsulfanylcarbonimidoyl)benzoyl]amino]benzoyl]amino]butanedioate
CID 18646529
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
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-(C-methylsulfanylcarbonimidoyl)-1H-indole-2-carbonyl]amino]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-[[6-(C-methylsulfanylcarbonimidoyl)-1H-indole-2-carbonyl]amino]phenoxy]acetate (CID 10765524) is tert-butyl 2-[4-[[6-(C-methylsulfanylcarbonimidoyl)-1H-indole-2-carbonyl]amino]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-[[6-(C-methylsulfanylcarbonimidoyl)-1H-indole-2-carbonyl]amino]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-[[6-(C-methylsulfanylcarbonimidoyl)-1H-indole-2-carbonyl]amino]phenoxy]acetate is [H]/N=C(\SC)c1ccc2cc(C(=O)Nc3ccc(OCC(=O)OC(C)(C)C)cc3)[nH]c2c1.
What is the InChIKey of tert-butyl 2-[4-[[6-(C-methylsulfanylcarbonimidoyl)-1H-indole-2-carbonyl]amino]phenoxy]acetate?
The InChIKey is XSTBUTRZWIRCEO-FLFQWRMESA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-23(2,3)30-20(27)13-29-17-9-7-16(8-10-17)25-22(28)19-11-14-5-6-15(21(24)31-4)12-18(14)26-19/h5-12,24,26H,13H2,1-4H3,(H,25,28)/b24-21-.
What are the key properties of tert-butyl 2-[4-[[6-(C-methylsulfanylcarbonimidoyl)-1H-indole-2-carbonyl]amino]phenoxy]acetate?
tert-butyl 2-[4-[[6-(C-methylsulfanylcarbonimidoyl)-1H-indole-2-carbonyl]amino]phenoxy]acetate has a molecular weight of 439.54 g/mol, XLogP of 4.83, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[6-(C-methylsulfanylcarbonimidoyl)-1H-indole-2-carbonyl]amino]phenoxy]acetate is sourced from PubChem (CID 10765524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).