3-[1-(3-chloro-4-methoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanal

C19H18ClNO5S — CID 89159769

IUPAC3-[1-(3-chloro-4-methoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanal
SMILESCOc1ccc2c(c1)c(CCC=O)cn2S(=O)(=O)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C19H18ClNO5S/c1-25-14-5-7-18-16(10-14)13(4-3-9-22)12-21(18)27(23,24)15-6-8-19(26-2)17(20)11-15/h5-12H,3-4H2,1-2H3
InChIKeyASSUPDVLQBJBOG-UHFFFAOYSA-N
MW407.88 g/mol
LogP3.68
Rot. Bonds7

About 3-[1-(3-chloro-4-methoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanal

3-[1-(3-chloro-4-methoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanal (PubChem CID 89159769) has the molecular formula C19H18ClNO5S and a molecular weight of 407.88 g/mol. Its IUPAC name is 3-[1-(3-chloro-4-methoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanal.

Molecular Properties

Compound Name3-[1-(3-chloro-4-methoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanal
PubChem CID89159769
Molecular FormulaC19H18ClNO5S
Molecular Weight407.88 g/mol
Exact Mass407.06
IUPAC Name3-[1-(3-chloro-4-methoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanal
SMILESCOc1ccc2c(c1)c(CCC=O)cn2S(=O)(=O)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C19H18ClNO5S/c1-25-14-5-7-18-16(10-14)13(4-3-9-22)12-21(18)27(23,24)15-6-8-19(26-2)17(20)11-15/h5-12H,3-4H2,1-2H3
InChIKeyASSUPDVLQBJBOG-UHFFFAOYSA-N
XLogP3.68
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[5-methoxy-1-(3-phenoxyphenyl)sulfonylindol-3-yl]propanal
CID 89073080
3-[5-ethoxy-1-(4-ethylphenyl)sulfonylindol-3-yl]propanal
CID 89159823
3-[1-(3,4-dimethylphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid
CID 142993192
methyl 3-[1-(4-chlorophenyl)sulfonyl-5-methoxyindol-3-yl]propanoate
CID 18450017
3-(chloromethyl)-5-methoxy-1-(4-propan-2-ylphenyl)sulfonylindole
CID 69192857
2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]ethanol
CID 21258558
2-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-N,N-dimethylethanamine;hydrochloride
CID 21258548
2-[5-methoxy-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindol-3-yl]-N,N-dimethylethanamine
CID 141378685
2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N,N-dimethylethanamine;hydrochloride
CID 21258551
3-[1-(4-ethoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid
CID 71213005
3-[5-methoxy-1-[4-(trifluoromethylsulfonyloxy)phenyl]sulfonylindol-3-yl]propanoic acid
CID 89376158
methyl 3-[1-[4-(iodomethyl)phenyl]sulfonyl-5-methoxyindol-3-yl]propanoate
CID 89345094

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-chloro-4-methoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanal?
The IUPAC name of 3-[1-(3-chloro-4-methoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanal (CID 89159769) is 3-[1-(3-chloro-4-methoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanal.
What is the SMILES notation for 3-[1-(3-chloro-4-methoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanal?
The canonical SMILES for 3-[1-(3-chloro-4-methoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanal is COc1ccc2c(c1)c(CCC=O)cn2S(=O)(=O)c1ccc(OC)c(Cl)c1.
What is the InChIKey of 3-[1-(3-chloro-4-methoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanal?
The InChIKey is ASSUPDVLQBJBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO5S/c1-25-14-5-7-18-16(10-14)13(4-3-9-22)12-21(18)27(23,24)15-6-8-19(26-2)17(20)11-15/h5-12H,3-4H2,1-2H3.
What are the key properties of 3-[1-(3-chloro-4-methoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanal?
3-[1-(3-chloro-4-methoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanal has a molecular weight of 407.88 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chloro-4-methoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanal is sourced from PubChem (CID 89159769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).