4,6-dichloro-2-(4-methylsulfanylphenyl)-1H-indole-3-carbaldehyde

C16H11Cl2NOS — CID 4564550

IUPAC4,6-dichloro-2-(4-methylsulfanylphenyl)-1H-indole-3-carbaldehyde
SMILESCSc1ccc(-c2[nH]c3cc(Cl)cc(Cl)c3c2C=O)cc1
InChIInChI=1S/C16H11Cl2NOS/c1-21-11-4-2-9(3-5-11)16-12(8-20)15-13(18)6-10(17)7-14(15)19-16/h2-8,19H,1H3
InChIKeyHSMANVYTSZJOIN-UHFFFAOYSA-N
MW336.24 g/mol
LogP5.68
Rot. Bonds3

About 4,6-dichloro-2-(4-methylsulfanylphenyl)-1H-indole-3-carbaldehyde

4,6-dichloro-2-(4-methylsulfanylphenyl)-1H-indole-3-carbaldehyde (PubChem CID 4564550) has the molecular formula C16H11Cl2NOS and a molecular weight of 336.24 g/mol. Its IUPAC name is 4,6-dichloro-2-(4-methylsulfanylphenyl)-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name4,6-dichloro-2-(4-methylsulfanylphenyl)-1H-indole-3-carbaldehyde
PubChem CID4564550
Molecular FormulaC16H11Cl2NOS
Molecular Weight336.24 g/mol
Exact Mass334.99
IUPAC Name4,6-dichloro-2-(4-methylsulfanylphenyl)-1H-indole-3-carbaldehyde
SMILESCSc1ccc(-c2[nH]c3cc(Cl)cc(Cl)c3c2C=O)cc1
InChIInChI=1S/C16H11Cl2NOS/c1-21-11-4-2-9(3-5-11)16-12(8-20)15-13(18)6-10(17)7-14(15)19-16/h2-8,19H,1H3
InChIKeyHSMANVYTSZJOIN-UHFFFAOYSA-N
XLogP5.68
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.24
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,6-dichloro-2-pyridin-2-yl-1H-indole-3-carbaldehyde
CID 4637543
4,6-dichloro-2-(4-fluorophenyl)-3-[(E)-2-nitroethenyl]-1H-indole
CID 6288139
2-(4-chlorophenyl)-4-methyl-1H-indole-3-carbaldehyde
CID 59060734
2-(3-chlorophenyl)-4,6-difluoro-1H-indole-3-carbaldehyde
CID 87406062
2-[4,6-dichloro-2-(4-methylphenyl)-1H-indol-3-yl]acetic acid
CID 5138090
2-(4-ethylphenyl)-4,6-difluoro-1H-indole-3-carbaldehyde
CID 123407385
2,6-dichloro-4-methylsulfanylbenzaldehyde
CID 87864028
2-(3-chloro-4-methoxyphenyl)-4,6-dimethyl-1H-indole-3-carbaldehyde
CID 3817524
4-(4-chlorophenyl)-5-(4-methylsulfanylphenyl)-1,3-dihydroimidazole-2-thione
CID 71454322
2-(4-methoxyphenyl)-4,6-dimethyl-1H-indole-3-carbaldehyde
CID 3450774
5-chloro-2-(3,4-dichlorophenyl)-1H-indole-3-carbaldehyde
CID 4209000
4,6-dimethyl-2-[4-(trifluoromethyl)phenyl]-1H-indole-3-carbaldehyde
CID 3730132

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-2-(4-methylsulfanylphenyl)-1H-indole-3-carbaldehyde?
The IUPAC name of 4,6-dichloro-2-(4-methylsulfanylphenyl)-1H-indole-3-carbaldehyde (CID 4564550) is 4,6-dichloro-2-(4-methylsulfanylphenyl)-1H-indole-3-carbaldehyde.
What is the SMILES notation for 4,6-dichloro-2-(4-methylsulfanylphenyl)-1H-indole-3-carbaldehyde?
The canonical SMILES for 4,6-dichloro-2-(4-methylsulfanylphenyl)-1H-indole-3-carbaldehyde is CSc1ccc(-c2[nH]c3cc(Cl)cc(Cl)c3c2C=O)cc1.
What is the InChIKey of 4,6-dichloro-2-(4-methylsulfanylphenyl)-1H-indole-3-carbaldehyde?
The InChIKey is HSMANVYTSZJOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2NOS/c1-21-11-4-2-9(3-5-11)16-12(8-20)15-13(18)6-10(17)7-14(15)19-16/h2-8,19H,1H3.
What are the key properties of 4,6-dichloro-2-(4-methylsulfanylphenyl)-1H-indole-3-carbaldehyde?
4,6-dichloro-2-(4-methylsulfanylphenyl)-1H-indole-3-carbaldehyde has a molecular weight of 336.24 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-2-(4-methylsulfanylphenyl)-1H-indole-3-carbaldehyde is sourced from PubChem (CID 4564550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).