methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]-2-oxoacetate;hydrochloride

C16H19ClN2O5 — CID 71186727

IUPACmethyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]-2-oxoacetate;hydrochloride
SMILESCOC(=O)C(=O)c1c[nH]c2ccc(NC(=O)OC(C)(C)C)cc12.Cl
InChIInChI=1S/C16H18N2O5.ClH/c1-16(2,3)23-15(21)18-9-5-6-12-10(7-9)11(8-17-12)13(19)14(20)22-4;/h5-8,17H,1-4H3,(H,18,21);1H
InChIKeyUIHMIYHTMWOGBZ-UHFFFAOYSA-N
MW354.79 g/mol
LogP3.29
Rot. Bonds3

About methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]-2-oxoacetate;hydrochloride

methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]-2-oxoacetate;hydrochloride (PubChem CID 71186727) has the molecular formula C16H19ClN2O5 and a molecular weight of 354.79 g/mol. Its IUPAC name is methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]-2-oxoacetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]-2-oxoacetate;hydrochloride
PubChem CID71186727
Molecular FormulaC16H19ClN2O5
Molecular Weight354.79 g/mol
Exact Mass354.10
IUPAC Namemethyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]-2-oxoacetate;hydrochloride
SMILESCOC(=O)C(=O)c1c[nH]c2ccc(NC(=O)OC(C)(C)C)cc12.Cl
InChIInChI=1S/C16H18N2O5.ClH/c1-16(2,3)23-15(21)18-9-5-6-12-10(7-9)11(8-17-12)13(19)14(20)22-4;/h5-8,17H,1-4H3,(H,18,21);1H
InChIKeyUIHMIYHTMWOGBZ-UHFFFAOYSA-N
XLogP3.29
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-O-tert-butyl 5-O-methyl 1H-indole-3,5-dicarboxylate
CID 141180105
tert-butyl N-(5-iodo-1H-indol-3-yl)carbamate
CID 156865208
methyl 2-oxo-2-(5-prop-2-ynoxy-1H-indol-3-yl)acetate
CID 15505469
potassium trifluoro-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boranuide
CID 74787607
tert-butyl N-(3-iodo-2H-indazol-5-yl)carbamate
CID 67453726
methyl 2-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 121396611
tert-butyl 5-iodo-1H-indole-3-carboxylate
CID 69020976
tert-butyl N-(3-methyl-2H-indazol-5-yl)carbamate
CID 22567266
tert-butyl N-(3-methyl-2H-indazol-6-yl)carbamate
CID 57295675
tert-butyl N-[3-methyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]carbamate
CID 132820274
tert-butyl N-(3-acetyl-4-hydroxyphenyl)carbamate
CID 18782933
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrole-2-carboxylate
CID 102513755

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]-2-oxoacetate;hydrochloride?
The IUPAC name of methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]-2-oxoacetate;hydrochloride (CID 71186727) is methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]-2-oxoacetate;hydrochloride.
What is the SMILES notation for methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]-2-oxoacetate;hydrochloride?
The canonical SMILES for methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]-2-oxoacetate;hydrochloride is COC(=O)C(=O)c1c[nH]c2ccc(NC(=O)OC(C)(C)C)cc12.Cl.
What is the InChIKey of methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]-2-oxoacetate;hydrochloride?
The InChIKey is UIHMIYHTMWOGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5.ClH/c1-16(2,3)23-15(21)18-9-5-6-12-10(7-9)11(8-17-12)13(19)14(20)22-4;/h5-8,17H,1-4H3,(H,18,21);1H.
What are the key properties of methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]-2-oxoacetate;hydrochloride?
methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]-2-oxoacetate;hydrochloride has a molecular weight of 354.79 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-3-yl]-2-oxoacetate;hydrochloride is sourced from PubChem (CID 71186727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).