methyl 2-(chloromethyl)-3-formyl-1H-indole-6-carboxylate

C12H10ClNO3 — CID 175639857

IUPACmethyl 2-(chloromethyl)-3-formyl-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C=O)c(CCl)[nH]c2c1
InChIInChI=1S/C12H10ClNO3/c1-17-12(16)7-2-3-8-9(6-15)11(5-13)14-10(8)4-7/h2-4,6,14H,5H2,1H3
InChIKeyVPHWAEGDRRZZGQ-UHFFFAOYSA-N
MW251.67 g/mol
LogP2.51
Rot. Bonds3

About methyl 2-(chloromethyl)-3-formyl-1H-indole-6-carboxylate

methyl 2-(chloromethyl)-3-formyl-1H-indole-6-carboxylate (PubChem CID 175639857) has the molecular formula C12H10ClNO3 and a molecular weight of 251.67 g/mol. Its IUPAC name is methyl 2-(chloromethyl)-3-formyl-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(chloromethyl)-3-formyl-1H-indole-6-carboxylate
PubChem CID175639857
Molecular FormulaC12H10ClNO3
Molecular Weight251.67 g/mol
Exact Mass251.03
IUPAC Namemethyl 2-(chloromethyl)-3-formyl-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C=O)c(CCl)[nH]c2c1
InChIInChI=1S/C12H10ClNO3/c1-17-12(16)7-2-3-8-9(6-15)11(5-13)14-10(8)4-7/h2-4,6,14H,5H2,1H3
InChIKeyVPHWAEGDRRZZGQ-UHFFFAOYSA-N
XLogP2.51
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(chloromethyl)-3-formyl-1H-indole-6-carboxylate?
The IUPAC name of methyl 2-(chloromethyl)-3-formyl-1H-indole-6-carboxylate (CID 175639857) is methyl 2-(chloromethyl)-3-formyl-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 2-(chloromethyl)-3-formyl-1H-indole-6-carboxylate?
The canonical SMILES for methyl 2-(chloromethyl)-3-formyl-1H-indole-6-carboxylate is COC(=O)c1ccc2c(C=O)c(CCl)[nH]c2c1.
What is the InChIKey of methyl 2-(chloromethyl)-3-formyl-1H-indole-6-carboxylate?
The InChIKey is VPHWAEGDRRZZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO3/c1-17-12(16)7-2-3-8-9(6-15)11(5-13)14-10(8)4-7/h2-4,6,14H,5H2,1H3.
What are the key properties of methyl 2-(chloromethyl)-3-formyl-1H-indole-6-carboxylate?
methyl 2-(chloromethyl)-3-formyl-1H-indole-6-carboxylate has a molecular weight of 251.67 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(chloromethyl)-3-formyl-1H-indole-6-carboxylate is sourced from PubChem (CID 175639857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).