methyl 5,6-dimethoxy-1H-indole-2-carboxylate

C12H13NO4 — CID 4777760

IUPACmethyl 5,6-dimethoxy-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2cc(OC)c(OC)cc2[nH]1
InChIInChI=1S/C12H13NO4/c1-15-10-5-7-4-9(12(14)17-3)13-8(7)6-11(10)16-2/h4-6,13H,1-3H3
InChIKeySBCKSKZNFJUHAQ-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.97
Rot. Bonds3

About methyl 5,6-dimethoxy-1H-indole-2-carboxylate

methyl 5,6-dimethoxy-1H-indole-2-carboxylate (PubChem CID 4777760) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is methyl 5,6-dimethoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5,6-dimethoxy-1H-indole-2-carboxylate
PubChem CID4777760
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Namemethyl 5,6-dimethoxy-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2cc(OC)c(OC)cc2[nH]1
InChIInChI=1S/C12H13NO4/c1-15-10-5-7-4-9(12(14)17-3)13-8(7)6-11(10)16-2/h4-6,13H,1-3H3
InChIKeySBCKSKZNFJUHAQ-UHFFFAOYSA-N
XLogP1.97
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-ethyl-6,7-dimethoxy-9H-pyrido(3,4-b)indole-3-carboxylate
CID 104999
5-Methoxyindole-2-carboxylic acid
CID 20401
5,6-Dihydroxyindole-2-Carboxylic Acid
CID 119405
Koeniginequinone B
CID 11184822
Koeniginequinone A
CID 11264975
methyl 6-methoxy-9H-carbazole-3-carboxylate
CID 14804151
Ethyl 5-methoxyindole-2-carboxylate
CID 20926
4-Ethyl-6,7-dimethoxy-9H-pyrido(3,4-b)indole-3-carboxylic acid methyl ester hydrochloride
CID 45261899
5-(phenylmethoxy)-1H-indole-2-carboxylic acid
CID 81146
4,7-Dimethoxy-1H-indole-2-carboxylic acid
CID 510118
5-Methoxy-1-methyl-1H-indole-2-carboxylic acid
CID 647460
5,6,7-Trimethoxy-1H-indole-2-carboxylic acid
CID 821052

Frequently Asked Questions

What is the IUPAC name of methyl 5,6-dimethoxy-1H-indole-2-carboxylate?
The IUPAC name of methyl 5,6-dimethoxy-1H-indole-2-carboxylate (CID 4777760) is methyl 5,6-dimethoxy-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 5,6-dimethoxy-1H-indole-2-carboxylate?
The canonical SMILES for methyl 5,6-dimethoxy-1H-indole-2-carboxylate is COC(=O)c1cc2cc(OC)c(OC)cc2[nH]1.
What is the InChIKey of methyl 5,6-dimethoxy-1H-indole-2-carboxylate?
The InChIKey is SBCKSKZNFJUHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-15-10-5-7-4-9(12(14)17-3)13-8(7)6-11(10)16-2/h4-6,13H,1-3H3.
What are the key properties of methyl 5,6-dimethoxy-1H-indole-2-carboxylate?
methyl 5,6-dimethoxy-1H-indole-2-carboxylate has a molecular weight of 235.24 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,6-dimethoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 4777760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).