3-formyl-5,6-dimethoxy-1H-indole-2-carboxylate

C12H10NO5- — CID 6954124

IUPAC3-formyl-5,6-dimethoxy-1H-indole-2-carboxylate
SMILESCOc1cc2[nH]c(C(=O)[O-])c(C=O)c2cc1OC
InChIInChI=1S/C12H11NO5/c1-17-9-3-6-7(5-14)11(12(15)16)13-8(6)4-10(9)18-2/h3-5,13H,1-2H3,(H,15,16)/p-1
InChIKeyQVAZMCCSENVCPR-UHFFFAOYSA-M
MW248.21 g/mol
LogP0.36
Rot. Bonds4

About 3-formyl-5,6-dimethoxy-1H-indole-2-carboxylate

3-formyl-5,6-dimethoxy-1H-indole-2-carboxylate (PubChem CID 6954124) has the molecular formula C12H10NO5- and a molecular weight of 248.21 g/mol. Its IUPAC name is 3-formyl-5,6-dimethoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Name3-formyl-5,6-dimethoxy-1H-indole-2-carboxylate
PubChem CID6954124
Molecular FormulaC12H10NO5-
Molecular Weight248.21 g/mol
Exact Mass248.06
IUPAC Name3-formyl-5,6-dimethoxy-1H-indole-2-carboxylate
SMILESCOc1cc2[nH]c(C(=O)[O-])c(C=O)c2cc1OC
InChIInChI=1S/C12H11NO5/c1-17-9-3-6-7(5-14)11(12(15)16)13-8(6)4-10(9)18-2/h3-5,13H,1-2H3,(H,15,16)/p-1
InChIKeyQVAZMCCSENVCPR-UHFFFAOYSA-M
XLogP0.36
TPSA91.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.21
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-formyl-5,6-dimethoxy-1H-indole-2-carboxylate
CID 10660135
1-[3-(1-chloroethyl)-5,6-dimethoxy-1H-indol-2-yl]ethanone
CID 141238892
5,6-dimethoxy-3-phenyl-1H-indole-2-carboxamide
CID 11522202
2-hydroxy-5,6-dimethoxy-1H-indole-3-carboxamide
CID 174277153
prop-2-enyl 4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carboxylate
CID 54732863
methyl 3-formyl-6-methylsulfanyl-1H-indole-2-carboxylate
CID 162683596
6-methoxy-1H-indole-2,3-dicarbaldehyde
CID 89262984
N-(2-benzoyl-5,6-dimethoxy-1H-indol-3-yl)acetamide
CID 18367970
ethane;methyl 3-formyl-1H-indole-2-carboxylate
CID 143494583
2,4-dihydroxy-3,6-dimethoxybenzaldehyde
CID 71365717
6,7-dimethoxy-1H-quinazoline-2,4-dione;hydrochloride
CID 139789848
3,6-dihydroxy-2,4-dimethoxybenzaldehyde
CID 24879948

Frequently Asked Questions

What is the IUPAC name of 3-formyl-5,6-dimethoxy-1H-indole-2-carboxylate?
The IUPAC name of 3-formyl-5,6-dimethoxy-1H-indole-2-carboxylate (CID 6954124) is 3-formyl-5,6-dimethoxy-1H-indole-2-carboxylate.
What is the SMILES notation for 3-formyl-5,6-dimethoxy-1H-indole-2-carboxylate?
The canonical SMILES for 3-formyl-5,6-dimethoxy-1H-indole-2-carboxylate is COc1cc2[nH]c(C(=O)[O-])c(C=O)c2cc1OC.
What is the InChIKey of 3-formyl-5,6-dimethoxy-1H-indole-2-carboxylate?
The InChIKey is QVAZMCCSENVCPR-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H11NO5/c1-17-9-3-6-7(5-14)11(12(15)16)13-8(6)4-10(9)18-2/h3-5,13H,1-2H3,(H,15,16)/p-1.
What are the key properties of 3-formyl-5,6-dimethoxy-1H-indole-2-carboxylate?
3-formyl-5,6-dimethoxy-1H-indole-2-carboxylate has a molecular weight of 248.21 g/mol, XLogP of 0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-5,6-dimethoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 6954124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).