ethyl 6-chloro-3-formyl-1H-indole-2-carboxylate;ethyl 6-chloro-1H-indole-2-carboxylate

C23H20Cl2N2O5 — CID 158792265

IUPACethyl 6-chloro-3-formyl-1H-indole-2-carboxylate;ethyl 6-chloro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)ccc2c1C=O.CCOC(=O)c1cc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C12H10ClNO3.C11H10ClNO2/c1-2-17-12(16)11-9(6-15)8-4-3-7(13)5-10(8)14-11;1-2-15-11(14)10-5-7-3-4-8(12)6-9(7)13-10/h3-6,14H,2H2,1H3;3-6,13H,2H2,1H3
InChIKeyISKTYRKMGYVKNA-UHFFFAOYSA-N
MW475.33 g/mol
LogP5.81
Rot. Bonds5

About ethyl 6-chloro-3-formyl-1H-indole-2-carboxylate;ethyl 6-chloro-1H-indole-2-carboxylate

ethyl 6-chloro-3-formyl-1H-indole-2-carboxylate;ethyl 6-chloro-1H-indole-2-carboxylate (PubChem CID 158792265) has the molecular formula C23H20Cl2N2O5 and a molecular weight of 475.33 g/mol. Its IUPAC name is ethyl 6-chloro-3-formyl-1H-indole-2-carboxylate;ethyl 6-chloro-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-3-formyl-1H-indole-2-carboxylate;ethyl 6-chloro-1H-indole-2-carboxylate
PubChem CID158792265
Molecular FormulaC23H20Cl2N2O5
Molecular Weight475.33 g/mol
Exact Mass474.07
IUPAC Nameethyl 6-chloro-3-formyl-1H-indole-2-carboxylate;ethyl 6-chloro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)ccc2c1C=O.CCOC(=O)c1cc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C12H10ClNO3.C11H10ClNO2/c1-2-17-12(16)11-9(6-15)8-4-3-7(13)5-10(8)14-11;1-2-15-11(14)10-5-7-3-4-8(12)6-9(7)13-10/h3-6,14H,2H2,1H3;3-6,13H,2H2,1H3
InChIKeyISKTYRKMGYVKNA-UHFFFAOYSA-N
XLogP5.81
TPSA101.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.33
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-bromo-3-formyl-1H-indole-2-carboxylate
CID 4286839
ethyl 6-chloro-3-propanoyl-1H-indole-2-carboxylate
CID 122192007
ethyl 6-chloro-3-[(E)-(pentanoylhydrazinylidene)methyl]-1H-indole-2-carboxylate
CID 155528084
ethyl 3-formyl-5,6-dimethoxy-1H-indole-2-carboxylate
CID 10660135
ethyl 6-chloro-3-[(E)-(4-methylpentanoylhydrazinylidene)methyl]-1H-indole-2-carboxylate
CID 155551132
ethyl 6-chloro-3-[2-(4-chlorophenyl)acetyl]-1H-indole-2-carboxylate
CID 122192016
diethyl 1,7-dihydropyrrolo[3,2-f]indole-2,6-dicarboxylate
CID 12575837
ethyl 4-formyl-5-hydroxy-1H-indole-2-carboxylate
CID 11064318
ethyl 5-(dimethylamino)-3-formyl-1H-indole-2-carboxylate
CID 82214174
ethyl 6-chloro-3-dodecanoyl-1H-indole-2-carboxylate
CID 122192011
ethane;ethyl 1H-indole-2-carboxylate
CID 91376411
ethyl 6-chloro-3-[2-(4-methoxyphenyl)ethyl]-1H-indole-2-carboxylate
CID 102170434

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-3-formyl-1H-indole-2-carboxylate;ethyl 6-chloro-1H-indole-2-carboxylate?
The IUPAC name of ethyl 6-chloro-3-formyl-1H-indole-2-carboxylate;ethyl 6-chloro-1H-indole-2-carboxylate (CID 158792265) is ethyl 6-chloro-3-formyl-1H-indole-2-carboxylate;ethyl 6-chloro-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 6-chloro-3-formyl-1H-indole-2-carboxylate;ethyl 6-chloro-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 6-chloro-3-formyl-1H-indole-2-carboxylate;ethyl 6-chloro-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C=O.CCOC(=O)c1cc2ccc(Cl)cc2[nH]1.
What is the InChIKey of ethyl 6-chloro-3-formyl-1H-indole-2-carboxylate;ethyl 6-chloro-1H-indole-2-carboxylate?
The InChIKey is ISKTYRKMGYVKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO3.C11H10ClNO2/c1-2-17-12(16)11-9(6-15)8-4-3-7(13)5-10(8)14-11;1-2-15-11(14)10-5-7-3-4-8(12)6-9(7)13-10/h3-6,14H,2H2,1H3;3-6,13H,2H2,1H3.
What are the key properties of ethyl 6-chloro-3-formyl-1H-indole-2-carboxylate;ethyl 6-chloro-1H-indole-2-carboxylate?
ethyl 6-chloro-3-formyl-1H-indole-2-carboxylate;ethyl 6-chloro-1H-indole-2-carboxylate has a molecular weight of 475.33 g/mol, XLogP of 5.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-3-formyl-1H-indole-2-carboxylate;ethyl 6-chloro-1H-indole-2-carboxylate is sourced from PubChem (CID 158792265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).