[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-indol-5-yl] 2-methylbutanoate

C19H26N2O4 — CID 166164154

IUPAC[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-indol-5-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)Oc1ccc2[nH]c(CNC(=O)OC(C)(C)C)cc2c1
InChIInChI=1S/C19H26N2O4/c1-6-12(2)17(22)24-15-7-8-16-13(10-15)9-14(21-16)11-20-18(23)25-19(3,4)5/h7-10,12,21H,6,11H2,1-5H3,(H,20,23)
InChIKeyHZZZOZSZMYIQNI-UHFFFAOYSA-N
MW346.43 g/mol
LogP4.14
Rot. Bonds5

About [2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-indol-5-yl] 2-methylbutanoate

[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-indol-5-yl] 2-methylbutanoate (PubChem CID 166164154) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is [2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-indol-5-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-indol-5-yl] 2-methylbutanoate
PubChem CID166164154
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-indol-5-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)Oc1ccc2[nH]c(CNC(=O)OC(C)(C)C)cc2c1
InChIInChI=1S/C19H26N2O4/c1-6-12(2)17(22)24-15-7-8-16-13(10-15)9-14(21-16)11-20-18(23)25-19(3,4)5/h7-10,12,21H,6,11H2,1-5H3,(H,20,23)
InChIKeyHZZZOZSZMYIQNI-UHFFFAOYSA-N
XLogP4.14
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(6-amino-5-chloro-1H-indol-2-yl)methyl]carbamate
CID 171518486
tert-butyl N-[2-(aminomethyl)-1H-indol-5-yl]carbamate
CID 83825817
5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1H-indole-2-carboxylic acid
CID 134272195
tert-butyl N-[2-[(2-carbonochloridoyl-1H-indol-5-yl)oxy]ethyl]carbamate
CID 156896958
ethyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-pyrrole-3-carboxylate
CID 140529321
tert-butyl N-[(2S)-1-[2-(5-methoxy-1H-indol-2-yl)ethylamino]-3-phenylpropan-2-yl]carbamate
CID 101348237
N-[(5-methoxy-1H-indol-2-yl)methyl]-3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 131952288
(3,5-dihydroxyphenyl) (2R)-2-methylbutanoate
CID 162869793
(3,5-dihydroxyphenyl) 2-methylbutanoate
CID 162869792
tert-butyl N-[1-(octylamino)-1-oxo-3-(4-propan-2-yloxyphenyl)propan-2-yl]carbamate
CID 167327234
naphthalen-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 57153097
tert-butyl N-[dideuterio-[2-(trifluoromethyl)-1H-indol-5-yl]methyl]carbamate
CID 89136678

Frequently Asked Questions

What is the IUPAC name of [2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-indol-5-yl] 2-methylbutanoate?
The IUPAC name of [2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-indol-5-yl] 2-methylbutanoate (CID 166164154) is [2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-indol-5-yl] 2-methylbutanoate.
What is the SMILES notation for [2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-indol-5-yl] 2-methylbutanoate?
The canonical SMILES for [2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-indol-5-yl] 2-methylbutanoate is CCC(C)C(=O)Oc1ccc2[nH]c(CNC(=O)OC(C)(C)C)cc2c1.
What is the InChIKey of [2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-indol-5-yl] 2-methylbutanoate?
The InChIKey is HZZZOZSZMYIQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-6-12(2)17(22)24-15-7-8-16-13(10-15)9-14(21-16)11-20-18(23)25-19(3,4)5/h7-10,12,21H,6,11H2,1-5H3,(H,20,23).
What are the key properties of [2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-indol-5-yl] 2-methylbutanoate?
[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-indol-5-yl] 2-methylbutanoate has a molecular weight of 346.43 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-indol-5-yl] 2-methylbutanoate is sourced from PubChem (CID 166164154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).