methyl 1-acetyl-2-hydroxy-3-(1-methylindole-5-carbonyl)indole-5-carboxylate

C22H18N2O5 — CID 137046536

IUPACmethyl 1-acetyl-2-hydroxy-3-(1-methylindole-5-carbonyl)indole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c(C(=O)c1ccc3c(ccn3C)c1)c(O)n2C(C)=O
InChIInChI=1S/C22H18N2O5/c1-12(25)24-18-7-5-15(22(28)29-3)11-16(18)19(21(24)27)20(26)14-4-6-17-13(10-14)8-9-23(17)2/h4-11,27H,1-3H3
InChIKeyYGOZPZVWYSWSIY-UHFFFAOYSA-N
MW390.40 g/mol
LogP3.52
Rot. Bonds3

About methyl 1-acetyl-2-hydroxy-3-(1-methylindole-5-carbonyl)indole-5-carboxylate

methyl 1-acetyl-2-hydroxy-3-(1-methylindole-5-carbonyl)indole-5-carboxylate (PubChem CID 137046536) has the molecular formula C22H18N2O5 and a molecular weight of 390.40 g/mol. Its IUPAC name is methyl 1-acetyl-2-hydroxy-3-(1-methylindole-5-carbonyl)indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-acetyl-2-hydroxy-3-(1-methylindole-5-carbonyl)indole-5-carboxylate
PubChem CID137046536
Molecular FormulaC22H18N2O5
Molecular Weight390.40 g/mol
Exact Mass390.12
IUPAC Namemethyl 1-acetyl-2-hydroxy-3-(1-methylindole-5-carbonyl)indole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c(C(=O)c1ccc3c(ccn3C)c1)c(O)n2C(C)=O
InChIInChI=1S/C22H18N2O5/c1-12(25)24-18-7-5-15(22(28)29-3)11-16(18)19(21(24)27)20(26)14-4-6-17-13(10-14)8-9-23(17)2/h4-11,27H,1-3H3
InChIKeyYGOZPZVWYSWSIY-UHFFFAOYSA-N
XLogP3.52
TPSA90.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-acetyl-2-hydroxy-3-(1-methylindole-5-carbonyl)indole-5-carboxylate?
The IUPAC name of methyl 1-acetyl-2-hydroxy-3-(1-methylindole-5-carbonyl)indole-5-carboxylate (CID 137046536) is methyl 1-acetyl-2-hydroxy-3-(1-methylindole-5-carbonyl)indole-5-carboxylate.
What is the SMILES notation for methyl 1-acetyl-2-hydroxy-3-(1-methylindole-5-carbonyl)indole-5-carboxylate?
The canonical SMILES for methyl 1-acetyl-2-hydroxy-3-(1-methylindole-5-carbonyl)indole-5-carboxylate is COC(=O)c1ccc2c(c1)c(C(=O)c1ccc3c(ccn3C)c1)c(O)n2C(C)=O.
What is the InChIKey of methyl 1-acetyl-2-hydroxy-3-(1-methylindole-5-carbonyl)indole-5-carboxylate?
The InChIKey is YGOZPZVWYSWSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O5/c1-12(25)24-18-7-5-15(22(28)29-3)11-16(18)19(21(24)27)20(26)14-4-6-17-13(10-14)8-9-23(17)2/h4-11,27H,1-3H3.
What are the key properties of methyl 1-acetyl-2-hydroxy-3-(1-methylindole-5-carbonyl)indole-5-carboxylate?
methyl 1-acetyl-2-hydroxy-3-(1-methylindole-5-carbonyl)indole-5-carboxylate has a molecular weight of 390.40 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-acetyl-2-hydroxy-3-(1-methylindole-5-carbonyl)indole-5-carboxylate is sourced from PubChem (CID 137046536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).