2,4,6-trichloro-1-(2-methoxyethyl)indole-3-carbaldehyde

C12H10Cl3NO2 — CID 82269607

IUPAC2,4,6-trichloro-1-(2-methoxyethyl)indole-3-carbaldehyde
SMILESCOCCn1c(Cl)c(C=O)c2c(Cl)cc(Cl)cc21
InChIInChI=1S/C12H10Cl3NO2/c1-18-3-2-16-10-5-7(13)4-9(14)11(10)8(6-17)12(16)15/h4-6H,2-3H2,1H3
InChIKeyZAVBEUURIUVNMV-UHFFFAOYSA-N
MW306.58 g/mol
LogP4.06
Rot. Bonds4

About 2,4,6-trichloro-1-(2-methoxyethyl)indole-3-carbaldehyde

2,4,6-trichloro-1-(2-methoxyethyl)indole-3-carbaldehyde (PubChem CID 82269607) has the molecular formula C12H10Cl3NO2 and a molecular weight of 306.58 g/mol. Its IUPAC name is 2,4,6-trichloro-1-(2-methoxyethyl)indole-3-carbaldehyde.

Molecular Properties

Compound Name2,4,6-trichloro-1-(2-methoxyethyl)indole-3-carbaldehyde
PubChem CID82269607
Molecular FormulaC12H10Cl3NO2
Molecular Weight306.58 g/mol
Exact Mass304.98
IUPAC Name2,4,6-trichloro-1-(2-methoxyethyl)indole-3-carbaldehyde
SMILESCOCCn1c(Cl)c(C=O)c2c(Cl)cc(Cl)cc21
InChIInChI=1S/C12H10Cl3NO2/c1-18-3-2-16-10-5-7(13)4-9(14)11(10)8(6-17)12(16)15/h4-6H,2-3H2,1H3
InChIKeyZAVBEUURIUVNMV-UHFFFAOYSA-N
XLogP4.06
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.58
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-(2-methoxyethyl)-4,6-dimethylindole-3-carbaldehyde
CID 82269167
2-chloro-5-fluoro-1-(2-methoxyethyl)indole-3-carbaldehyde
CID 82268802
(E)-3-[2-chloro-1-(2-methoxyethyl)-4,6-dimethylindol-3-yl]prop-2-enoic acid
CID 82269173
(E)-3-(2,4,6-trichloro-1-methylindol-3-yl)prop-2-enoic acid
CID 82269588
1-butyl-2,6-dichloroindole-3-carbaldehyde
CID 82269726
(E)-3-[2-chloro-5-methoxy-1-(2-methoxyethyl)indol-3-yl]prop-2-enoic acid
CID 82268905
4-ethyl-1-(2-methoxyethyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 30030094
2,5-dichloro-1-(2-methoxyethyl)indole-3-carbonitrile
CID 82268749
4-chloro-1-(2-methoxyethyl)pyrazole-5-carbaldehyde
CID 114640195
4-chloro-1-(2-methoxyethyl)indole-2-carboxylic acid
CID 175352139
[2-chloro-1-(2-methoxyethyl)-5,6-dimethylindol-3-yl]methanol
CID 82269110
6-chloro-1-(3-methoxypropyl)indole-3-carbaldehyde
CID 59494814

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trichloro-1-(2-methoxyethyl)indole-3-carbaldehyde?
The IUPAC name of 2,4,6-trichloro-1-(2-methoxyethyl)indole-3-carbaldehyde (CID 82269607) is 2,4,6-trichloro-1-(2-methoxyethyl)indole-3-carbaldehyde.
What is the SMILES notation for 2,4,6-trichloro-1-(2-methoxyethyl)indole-3-carbaldehyde?
The canonical SMILES for 2,4,6-trichloro-1-(2-methoxyethyl)indole-3-carbaldehyde is COCCn1c(Cl)c(C=O)c2c(Cl)cc(Cl)cc21.
What is the InChIKey of 2,4,6-trichloro-1-(2-methoxyethyl)indole-3-carbaldehyde?
The InChIKey is ZAVBEUURIUVNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl3NO2/c1-18-3-2-16-10-5-7(13)4-9(14)11(10)8(6-17)12(16)15/h4-6H,2-3H2,1H3.
What are the key properties of 2,4,6-trichloro-1-(2-methoxyethyl)indole-3-carbaldehyde?
2,4,6-trichloro-1-(2-methoxyethyl)indole-3-carbaldehyde has a molecular weight of 306.58 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trichloro-1-(2-methoxyethyl)indole-3-carbaldehyde is sourced from PubChem (CID 82269607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).