2,2-dimethylpropanoyloxymethyl 4-[2-(tert-butylamino)-1-hydroxyethyl]-7-hydroxy-1H-indole-2-carboxylate

C21H30N2O6 — CID 13243470

IUPAC2,2-dimethylpropanoyloxymethyl 4-[2-(tert-butylamino)-1-hydroxyethyl]-7-hydroxy-1H-indole-2-carboxylate
SMILESCC(C)(C)NCC(O)c1ccc(O)c2[nH]c(C(=O)OCOC(=O)C(C)(C)C)cc12
InChIInChI=1S/C21H30N2O6/c1-20(2,3)19(27)29-11-28-18(26)14-9-13-12(7-8-15(24)17(13)23-14)16(25)10-22-21(4,5)6/h7-9,16,22-25H,10-11H2,1-6H3
InChIKeyYWZRVEHFRBJSNL-UHFFFAOYSA-N
MW406.48 g/mol
LogP3.00
Rot. Bonds6

About 2,2-dimethylpropanoyloxymethyl 4-[2-(tert-butylamino)-1-hydroxyethyl]-7-hydroxy-1H-indole-2-carboxylate

2,2-dimethylpropanoyloxymethyl 4-[2-(tert-butylamino)-1-hydroxyethyl]-7-hydroxy-1H-indole-2-carboxylate (PubChem CID 13243470) has the molecular formula C21H30N2O6 and a molecular weight of 406.48 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl 4-[2-(tert-butylamino)-1-hydroxyethyl]-7-hydroxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl 4-[2-(tert-butylamino)-1-hydroxyethyl]-7-hydroxy-1H-indole-2-carboxylate
PubChem CID13243470
Molecular FormulaC21H30N2O6
Molecular Weight406.48 g/mol
Exact Mass406.21
IUPAC Name2,2-dimethylpropanoyloxymethyl 4-[2-(tert-butylamino)-1-hydroxyethyl]-7-hydroxy-1H-indole-2-carboxylate
SMILESCC(C)(C)NCC(O)c1ccc(O)c2[nH]c(C(=O)OCOC(=O)C(C)(C)C)cc12
InChIInChI=1S/C21H30N2O6/c1-20(2,3)19(27)29-11-28-18(26)14-9-13-12(7-8-15(24)17(13)23-14)16(25)10-22-21(4,5)6/h7-9,16,22-25H,10-11H2,1-6H3
InChIKeyYWZRVEHFRBJSNL-UHFFFAOYSA-N
XLogP3.00
TPSA120.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(dimethylamino)ethyl 4-[2-(tert-butylamino)-1-hydroxyethyl]-7-hydroxy-1H-indole-2-carboxylate
CID 13243459
[4-[2-(tert-butylamino)-1-hydroxyethyl]-7-hydroxy-1H-indol-2-yl] hydrogen carbonate
CID 70481790
ethyl 4-[2-[6-[[2-(2-ethoxycarbonyl-7-hydroxy-1H-indol-4-yl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]-7-hydroxy-1H-indole-2-carboxylate;dihydrochloride
CID 70381939
methyl 4-[2-(tert-butylamino)acetyl]-7-hydroxy-1H-indole-2-carboxylate
CID 13242201
5-[2-[(1-amino-2-methylpropan-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 10827434
[4-(2-amino-1-hydroxyethyl)-7-hydroxy-1H-indol-2-yl] methyl carbonate;hydrochloride
CID 70482628
4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-3-chloro-2-methoxyphenol
CID 97170295
acetic acid;2-[2-(tert-butylamino)-1-hydroxyethyl]-5-fluorophenol
CID 138473211
4-[2-(tert-butylamino)-1-hydroxyethyl]-3-chlorobenzene-1,2-diol
CID 54563493
5-[(1R)-2-[2-[4-[4-(2-amino-2-methylpropoxy)anilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;palladium(2+);dihydroxide
CID 173182660
[4-[2-(cyclohexylamino)-1-hydroxyethyl]-7-hydroxy-1H-indol-2-yl] ethyl carbonate
CID 70482880
4-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol
CID 24994231

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl 4-[2-(tert-butylamino)-1-hydroxyethyl]-7-hydroxy-1H-indole-2-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl 4-[2-(tert-butylamino)-1-hydroxyethyl]-7-hydroxy-1H-indole-2-carboxylate (CID 13243470) is 2,2-dimethylpropanoyloxymethyl 4-[2-(tert-butylamino)-1-hydroxyethyl]-7-hydroxy-1H-indole-2-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl 4-[2-(tert-butylamino)-1-hydroxyethyl]-7-hydroxy-1H-indole-2-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl 4-[2-(tert-butylamino)-1-hydroxyethyl]-7-hydroxy-1H-indole-2-carboxylate is CC(C)(C)NCC(O)c1ccc(O)c2[nH]c(C(=O)OCOC(=O)C(C)(C)C)cc12.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl 4-[2-(tert-butylamino)-1-hydroxyethyl]-7-hydroxy-1H-indole-2-carboxylate?
The InChIKey is YWZRVEHFRBJSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O6/c1-20(2,3)19(27)29-11-28-18(26)14-9-13-12(7-8-15(24)17(13)23-14)16(25)10-22-21(4,5)6/h7-9,16,22-25H,10-11H2,1-6H3.
What are the key properties of 2,2-dimethylpropanoyloxymethyl 4-[2-(tert-butylamino)-1-hydroxyethyl]-7-hydroxy-1H-indole-2-carboxylate?
2,2-dimethylpropanoyloxymethyl 4-[2-(tert-butylamino)-1-hydroxyethyl]-7-hydroxy-1H-indole-2-carboxylate has a molecular weight of 406.48 g/mol, XLogP of 3.00, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl 4-[2-(tert-butylamino)-1-hydroxyethyl]-7-hydroxy-1H-indole-2-carboxylate is sourced from PubChem (CID 13243470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).