ethyl 2-[2-(3,5-dimethylphenyl)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1H-indol-5-yl]-2-methylpropanoate

C30H40N2O4 — CID 70115289

IUPACethyl 2-[2-(3,5-dimethylphenyl)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1H-indol-5-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(C(C)CNC(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C30H40N2O4/c1-10-35-27(33)30(8,9)22-11-12-24-23(16-22)25(20(4)17-31-28(34)36-29(5,6)7)26(32-24)21-14-18(2)13-19(3)15-21/h11-16,20,32H,10,17H2,1-9H3,(H,31,34)
InChIKeyUOEDPFXICGRYIJ-UHFFFAOYSA-N
MW492.66 g/mol
LogP6.92
Rot. Bonds7

About ethyl 2-[2-(3,5-dimethylphenyl)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1H-indol-5-yl]-2-methylpropanoate

ethyl 2-[2-(3,5-dimethylphenyl)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1H-indol-5-yl]-2-methylpropanoate (PubChem CID 70115289) has the molecular formula C30H40N2O4 and a molecular weight of 492.66 g/mol. Its IUPAC name is ethyl 2-[2-(3,5-dimethylphenyl)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1H-indol-5-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[2-(3,5-dimethylphenyl)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1H-indol-5-yl]-2-methylpropanoate
PubChem CID70115289
Molecular FormulaC30H40N2O4
Molecular Weight492.66 g/mol
Exact Mass492.30
IUPAC Nameethyl 2-[2-(3,5-dimethylphenyl)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1H-indol-5-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(C(C)CNC(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C30H40N2O4/c1-10-35-27(33)30(8,9)22-11-12-24-23(16-22)25(20(4)17-31-28(34)36-29(5,6)7)26(32-24)21-14-18(2)13-19(3)15-21/h11-16,20,32H,10,17H2,1-9H3,(H,31,34)
InChIKeyUOEDPFXICGRYIJ-UHFFFAOYSA-N
XLogP6.92
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3,5-dimethylphenyl)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1H-indol-5-yl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[2-(3,5-dimethylphenyl)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1H-indol-5-yl]-2-methylpropanoate (CID 70115289) is ethyl 2-[2-(3,5-dimethylphenyl)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1H-indol-5-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[2-(3,5-dimethylphenyl)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1H-indol-5-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[2-(3,5-dimethylphenyl)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1H-indol-5-yl]-2-methylpropanoate is CCOC(=O)C(C)(C)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(C(C)CNC(=O)OC(C)(C)C)c2c1.
What is the InChIKey of ethyl 2-[2-(3,5-dimethylphenyl)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1H-indol-5-yl]-2-methylpropanoate?
The InChIKey is UOEDPFXICGRYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O4/c1-10-35-27(33)30(8,9)22-11-12-24-23(16-22)25(20(4)17-31-28(34)36-29(5,6)7)26(32-24)21-14-18(2)13-19(3)15-21/h11-16,20,32H,10,17H2,1-9H3,(H,31,34).
What are the key properties of ethyl 2-[2-(3,5-dimethylphenyl)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1H-indol-5-yl]-2-methylpropanoate?
ethyl 2-[2-(3,5-dimethylphenyl)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1H-indol-5-yl]-2-methylpropanoate has a molecular weight of 492.66 g/mol, XLogP of 6.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3,5-dimethylphenyl)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1H-indol-5-yl]-2-methylpropanoate is sourced from PubChem (CID 70115289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).