3-[3-(dimethylamino)propylsulfanyl]indole-3-carbaldehyde

C14H18N2OS — CID 154367899

IUPAC3-[3-(dimethylamino)propylsulfanyl]indole-3-carbaldehyde
SMILESCN(C)CCCSC1(C=O)C=Nc2ccccc21
InChIInChI=1S/C14H18N2OS/c1-16(2)8-5-9-18-14(11-17)10-15-13-7-4-3-6-12(13)14/h3-4,6-7,10-11H,5,8-9H2,1-2H3
InChIKeyDECJGTMOBPZUMO-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.48
Rot. Bonds6

About 3-[3-(dimethylamino)propylsulfanyl]indole-3-carbaldehyde

3-[3-(dimethylamino)propylsulfanyl]indole-3-carbaldehyde (PubChem CID 154367899) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propylsulfanyl]indole-3-carbaldehyde.

Molecular Properties

Compound Name3-[3-(dimethylamino)propylsulfanyl]indole-3-carbaldehyde
PubChem CID154367899
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name3-[3-(dimethylamino)propylsulfanyl]indole-3-carbaldehyde
SMILESCN(C)CCCSC1(C=O)C=Nc2ccccc21
InChIInChI=1S/C14H18N2OS/c1-16(2)8-5-9-18-14(11-17)10-15-13-7-4-3-6-12(13)14/h3-4,6-7,10-11H,5,8-9H2,1-2H3
InChIKeyDECJGTMOBPZUMO-UHFFFAOYSA-N
XLogP2.48
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-phenylindole-3-carbaldehyde
CID 175244299
(3-methylindol-3-yl) formate
CID 164787795
2-(3-formylindol-3-yl)acetic acid
CID 135207400
2-[3-(dimethylamino)propylsulfanyl]-1H-indole-3-carbaldehyde
CID 15399137
3,3-didodecylindole
CID 174831369
2-[5-(dimethylamino)pentoxy]benzaldehyde
CID 21404637
3-acridin-9-ylsulfanyl-N,N-dimethylpropan-1-amine
CID 3015682
N',N'-dimethyl-N-[2-(2-methylsulfanylphenoxy)ethyl]propane-1,3-diamine
CID 55244631
3-bromoindol-3-ol
CID 68520694
N,N-dimethyl-3-naphthalen-1-ylsulfanylpropan-1-amine
CID 46892772
5-(dimethylamino)-2,2-diphenylpentanal
CID 88611833
(3-iodoindol-3-yl)-trimethylazanium
CID 174515957

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propylsulfanyl]indole-3-carbaldehyde?
The IUPAC name of 3-[3-(dimethylamino)propylsulfanyl]indole-3-carbaldehyde (CID 154367899) is 3-[3-(dimethylamino)propylsulfanyl]indole-3-carbaldehyde.
What is the SMILES notation for 3-[3-(dimethylamino)propylsulfanyl]indole-3-carbaldehyde?
The canonical SMILES for 3-[3-(dimethylamino)propylsulfanyl]indole-3-carbaldehyde is CN(C)CCCSC1(C=O)C=Nc2ccccc21.
What is the InChIKey of 3-[3-(dimethylamino)propylsulfanyl]indole-3-carbaldehyde?
The InChIKey is DECJGTMOBPZUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-16(2)8-5-9-18-14(11-17)10-15-13-7-4-3-6-12(13)14/h3-4,6-7,10-11H,5,8-9H2,1-2H3.
What are the key properties of 3-[3-(dimethylamino)propylsulfanyl]indole-3-carbaldehyde?
3-[3-(dimethylamino)propylsulfanyl]indole-3-carbaldehyde has a molecular weight of 262.38 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propylsulfanyl]indole-3-carbaldehyde is sourced from PubChem (CID 154367899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).