1-(3-chloropropyl)-5-methylsulfanylindole-3-carbaldehyde

C13H14ClNOS — CID 18462064

IUPAC1-(3-chloropropyl)-5-methylsulfanylindole-3-carbaldehyde
SMILESCSc1ccc2c(c1)c(C=O)cn2CCCCl
InChIInChI=1S/C13H14ClNOS/c1-17-11-3-4-13-12(7-11)10(9-16)8-15(13)6-2-5-14/h3-4,7-9H,2,5-6H2,1H3
InChIKeyHNERLDCHDOODQP-UHFFFAOYSA-N
MW267.78 g/mol
LogP3.80
Rot. Bonds5

About 1-(3-chloropropyl)-5-methylsulfanylindole-3-carbaldehyde

1-(3-chloropropyl)-5-methylsulfanylindole-3-carbaldehyde (PubChem CID 18462064) has the molecular formula C13H14ClNOS and a molecular weight of 267.78 g/mol. Its IUPAC name is 1-(3-chloropropyl)-5-methylsulfanylindole-3-carbaldehyde.

Molecular Properties

Compound Name1-(3-chloropropyl)-5-methylsulfanylindole-3-carbaldehyde
PubChem CID18462064
Molecular FormulaC13H14ClNOS
Molecular Weight267.78 g/mol
Exact Mass267.05
IUPAC Name1-(3-chloropropyl)-5-methylsulfanylindole-3-carbaldehyde
SMILESCSc1ccc2c(c1)c(C=O)cn2CCCCl
InChIInChI=1S/C13H14ClNOS/c1-17-11-3-4-13-12(7-11)10(9-16)8-15(13)6-2-5-14/h3-4,7-9H,2,5-6H2,1H3
InChIKeyHNERLDCHDOODQP-UHFFFAOYSA-N
XLogP3.80
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.78
LogP ≤ 53.80
H-Bond Donors ≤ 50
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 1-(3-chloropropyl)-5-methylsulfanylindole-3-carbaldehyde?
The IUPAC name of 1-(3-chloropropyl)-5-methylsulfanylindole-3-carbaldehyde (CID 18462064) is 1-(3-chloropropyl)-5-methylsulfanylindole-3-carbaldehyde.
What is the SMILES notation for 1-(3-chloropropyl)-5-methylsulfanylindole-3-carbaldehyde?
The canonical SMILES for 1-(3-chloropropyl)-5-methylsulfanylindole-3-carbaldehyde is CSc1ccc2c(c1)c(C=O)cn2CCCCl.
What is the InChIKey of 1-(3-chloropropyl)-5-methylsulfanylindole-3-carbaldehyde?
The InChIKey is HNERLDCHDOODQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNOS/c1-17-11-3-4-13-12(7-11)10(9-16)8-15(13)6-2-5-14/h3-4,7-9H,2,5-6H2,1H3.
What are the key properties of 1-(3-chloropropyl)-5-methylsulfanylindole-3-carbaldehyde?
1-(3-chloropropyl)-5-methylsulfanylindole-3-carbaldehyde has a molecular weight of 267.78 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropyl)-5-methylsulfanylindole-3-carbaldehyde is sourced from PubChem (CID 18462064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).