methyl 6-acetyloxy-4-propan-2-yloxy-1H-indole-2-carboxylate

C15H17NO5 — CID 156634324

IUPACmethyl 6-acetyloxy-4-propan-2-yloxy-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2c(OC(C)C)cc(OC(C)=O)cc2[nH]1
InChIInChI=1S/C15H17NO5/c1-8(2)20-14-6-10(21-9(3)17)5-12-11(14)7-13(16-12)15(18)19-4/h5-8,16H,1-4H3
InChIKeyGGPHIKPDQVAQJI-UHFFFAOYSA-N
MW291.30 g/mol
LogP2.67
Rot. Bonds4

About methyl 6-acetyloxy-4-propan-2-yloxy-1H-indole-2-carboxylate

methyl 6-acetyloxy-4-propan-2-yloxy-1H-indole-2-carboxylate (PubChem CID 156634324) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is methyl 6-acetyloxy-4-propan-2-yloxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-acetyloxy-4-propan-2-yloxy-1H-indole-2-carboxylate
PubChem CID156634324
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Namemethyl 6-acetyloxy-4-propan-2-yloxy-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2c(OC(C)C)cc(OC(C)=O)cc2[nH]1
InChIInChI=1S/C15H17NO5/c1-8(2)20-14-6-10(21-9(3)17)5-12-11(14)7-13(16-12)15(18)19-4/h5-8,16H,1-4H3
InChIKeyGGPHIKPDQVAQJI-UHFFFAOYSA-N
XLogP2.67
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-acetyloxy-4-propan-2-yloxy-1H-indole-2-carboxylate?
The IUPAC name of methyl 6-acetyloxy-4-propan-2-yloxy-1H-indole-2-carboxylate (CID 156634324) is methyl 6-acetyloxy-4-propan-2-yloxy-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 6-acetyloxy-4-propan-2-yloxy-1H-indole-2-carboxylate?
The canonical SMILES for methyl 6-acetyloxy-4-propan-2-yloxy-1H-indole-2-carboxylate is COC(=O)c1cc2c(OC(C)C)cc(OC(C)=O)cc2[nH]1.
What is the InChIKey of methyl 6-acetyloxy-4-propan-2-yloxy-1H-indole-2-carboxylate?
The InChIKey is GGPHIKPDQVAQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-8(2)20-14-6-10(21-9(3)17)5-12-11(14)7-13(16-12)15(18)19-4/h5-8,16H,1-4H3.
What are the key properties of methyl 6-acetyloxy-4-propan-2-yloxy-1H-indole-2-carboxylate?
methyl 6-acetyloxy-4-propan-2-yloxy-1H-indole-2-carboxylate has a molecular weight of 291.30 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-acetyloxy-4-propan-2-yloxy-1H-indole-2-carboxylate is sourced from PubChem (CID 156634324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).