ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]indigol-1-yl]acetate

C13H20InNO4 — CID 142682531

IUPACethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]indigol-1-yl]acetate
SMILESCCOC(=O)C[In]1C=CC=C1NC(=O)OC(C)(C)C
InChIInChI=1S/C9H13NO2.C4H7O2.In/c1-5-6-7-10-8(11)12-9(2,3)4;1-3-6-4(2)5;/h1,5-6H,2-4H3,(H,10,11);2-3H2,1H3;
InChIKeyQLBDZQCTQOMJQP-UHFFFAOYSA-N
MW369.12 g/mol
LogP2.10
Rot. Bonds4

About ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]indigol-1-yl]acetate

ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]indigol-1-yl]acetate (PubChem CID 142682531) has the molecular formula C13H20InNO4 and a molecular weight of 369.12 g/mol. Its IUPAC name is ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]indigol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]indigol-1-yl]acetate
PubChem CID142682531
Molecular FormulaC13H20InNO4
Molecular Weight369.12 g/mol
Exact Mass369.04
IUPAC Nameethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]indigol-1-yl]acetate
SMILESCCOC(=O)C[In]1C=CC=C1NC(=O)OC(C)(C)C
InChIInChI=1S/C9H13NO2.C4H7O2.In/c1-5-6-7-10-8(11)12-9(2,3)4;1-3-6-4(2)5;/h1,5-6H,2-4H3,(H,10,11);2-3H2,1H3;
InChIKeyQLBDZQCTQOMJQP-UHFFFAOYSA-N
XLogP2.10
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.12
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyridin-2-yl]acetate
CID 140981408
ethyl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]but-3-enoate
CID 170797068
ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]acetate
CID 25113890
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15933116
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]acetate
CID 174765561
ethyl 2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]acetate
CID 15429168
ethyl 2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2H-triazole-4-carbonyl]amino]acetate
CID 139600010
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-oxazole-4-carboxylate
CID 53404549
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]acetate
CID 14236081
ethyl 4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59184562
ethyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 14236082
ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]but-3-ynoate
CID 134943764

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]indigol-1-yl]acetate?
The IUPAC name of ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]indigol-1-yl]acetate (CID 142682531) is ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]indigol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]indigol-1-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]indigol-1-yl]acetate is CCOC(=O)C[In]1C=CC=C1NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]indigol-1-yl]acetate?
The InChIKey is QLBDZQCTQOMJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2.C4H7O2.In/c1-5-6-7-10-8(11)12-9(2,3)4;1-3-6-4(2)5;/h1,5-6H,2-4H3,(H,10,11);2-3H2,1H3;.
What are the key properties of ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]indigol-1-yl]acetate?
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]indigol-1-yl]acetate has a molecular weight of 369.12 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]indigol-1-yl]acetate is sourced from PubChem (CID 142682531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).