methyl 4-acetyl-5-methoxy-2-propan-2-yl-1H-indole-3-carboxylate

C16H19NO4 — CID 67700763

IUPACmethyl 4-acetyl-5-methoxy-2-propan-2-yl-1H-indole-3-carboxylate
SMILESCOC(=O)c1c(C(C)C)[nH]c2ccc(OC)c(C(C)=O)c12
InChIInChI=1S/C16H19NO4/c1-8(2)15-14(16(19)21-5)13-10(17-15)6-7-11(20-4)12(13)9(3)18/h6-8,17H,1-5H3
InChIKeyLQNBXSXCUNFMTG-UHFFFAOYSA-N
MW289.33 g/mol
LogP3.29
Rot. Bonds4

About methyl 4-acetyl-5-methoxy-2-propan-2-yl-1H-indole-3-carboxylate

methyl 4-acetyl-5-methoxy-2-propan-2-yl-1H-indole-3-carboxylate (PubChem CID 67700763) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is methyl 4-acetyl-5-methoxy-2-propan-2-yl-1H-indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-acetyl-5-methoxy-2-propan-2-yl-1H-indole-3-carboxylate
PubChem CID67700763
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Namemethyl 4-acetyl-5-methoxy-2-propan-2-yl-1H-indole-3-carboxylate
SMILESCOC(=O)c1c(C(C)C)[nH]c2ccc(OC)c(C(C)=O)c12
InChIInChI=1S/C16H19NO4/c1-8(2)15-14(16(19)21-5)13-10(17-15)6-7-11(20-4)12(13)9(3)18/h6-8,17H,1-5H3
InChIKeyLQNBXSXCUNFMTG-UHFFFAOYSA-N
XLogP3.29
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-acetyl-5-methoxy-2-propan-2-yl-1H-indole-3-carboxylate?
The IUPAC name of methyl 4-acetyl-5-methoxy-2-propan-2-yl-1H-indole-3-carboxylate (CID 67700763) is methyl 4-acetyl-5-methoxy-2-propan-2-yl-1H-indole-3-carboxylate.
What is the SMILES notation for methyl 4-acetyl-5-methoxy-2-propan-2-yl-1H-indole-3-carboxylate?
The canonical SMILES for methyl 4-acetyl-5-methoxy-2-propan-2-yl-1H-indole-3-carboxylate is COC(=O)c1c(C(C)C)[nH]c2ccc(OC)c(C(C)=O)c12.
What is the InChIKey of methyl 4-acetyl-5-methoxy-2-propan-2-yl-1H-indole-3-carboxylate?
The InChIKey is LQNBXSXCUNFMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-8(2)15-14(16(19)21-5)13-10(17-15)6-7-11(20-4)12(13)9(3)18/h6-8,17H,1-5H3.
What are the key properties of methyl 4-acetyl-5-methoxy-2-propan-2-yl-1H-indole-3-carboxylate?
methyl 4-acetyl-5-methoxy-2-propan-2-yl-1H-indole-3-carboxylate has a molecular weight of 289.33 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetyl-5-methoxy-2-propan-2-yl-1H-indole-3-carboxylate is sourced from PubChem (CID 67700763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).