2-[3-(dimethylamino)propylsulfanyl]-1H-indole-3-carbaldehyde

C14H18N2OS — CID 15399137

IUPAC2-[3-(dimethylamino)propylsulfanyl]-1H-indole-3-carbaldehyde
SMILESCN(C)CCCSc1[nH]c2ccccc2c1C=O
InChIInChI=1S/C14H18N2OS/c1-16(2)8-5-9-18-14-12(10-17)11-6-3-4-7-13(11)15-14/h3-4,6-7,10,15H,5,8-9H2,1-2H3
InChIKeyGVFQGSFEPGIPBY-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.02
Rot. Bonds6

About 2-[3-(dimethylamino)propylsulfanyl]-1H-indole-3-carbaldehyde

2-[3-(dimethylamino)propylsulfanyl]-1H-indole-3-carbaldehyde (PubChem CID 15399137) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propylsulfanyl]-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name2-[3-(dimethylamino)propylsulfanyl]-1H-indole-3-carbaldehyde
PubChem CID15399137
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name2-[3-(dimethylamino)propylsulfanyl]-1H-indole-3-carbaldehyde
SMILESCN(C)CCCSc1[nH]c2ccccc2c1C=O
InChIInChI=1S/C14H18N2OS/c1-16(2)8-5-9-18-14-12(10-17)11-6-3-4-7-13(11)15-14/h3-4,6-7,10,15H,5,8-9H2,1-2H3
InChIKeyGVFQGSFEPGIPBY-UHFFFAOYSA-N
XLogP3.02
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-[(4-methoxyphenyl)methylsulfanyl]-1H-indole-3-carbaldehyde
CID 122205354
N,N-dimethyl-3-naphthalen-1-ylsulfanylpropan-1-amine
CID 46892772
3-acridin-9-ylsulfanyl-N,N-dimethylpropan-1-amine
CID 3015682
2-(3-methoxypropyl)-1H-indole-3-carbaldehyde
CID 87256999
2-[methyl-[2-(1H-pyrrol-3-yl)ethyl]amino]-1H-indole-3-carbaldehyde
CID 115146241
3-[2-(dimethylamino)ethyl]-1H-indol-2-amine
CID 54239513
(3Z,6Z)-3-[[5-[2-(dimethylamino)ethylsulfanyl]thiophen-2-yl]methylidene]-6-[(2-methyl-1H-indol-3-yl)methylidene]piperazine-2,5-dione
CID 67697188
N-[3-(dimethylamino)propyl]-2-oxo-1H-quinoline-4-carboxamide
CID 110694434
2-(3-formyl-1H-indol-2-yl)acetic acid
CID 14636516
N,N-dimethyl-2-(2-methylsulfanyl-1H-indol-3-yl)acetamide
CID 901182
N-[3-(dimethylamino)propyl]-7H-benzo[c]carbazole-5-carboxamide
CID 86566487
2-(3-formyl-1H-indol-2-yl)butanoic acid
CID 139949570

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propylsulfanyl]-1H-indole-3-carbaldehyde?
The IUPAC name of 2-[3-(dimethylamino)propylsulfanyl]-1H-indole-3-carbaldehyde (CID 15399137) is 2-[3-(dimethylamino)propylsulfanyl]-1H-indole-3-carbaldehyde.
What is the SMILES notation for 2-[3-(dimethylamino)propylsulfanyl]-1H-indole-3-carbaldehyde?
The canonical SMILES for 2-[3-(dimethylamino)propylsulfanyl]-1H-indole-3-carbaldehyde is CN(C)CCCSc1[nH]c2ccccc2c1C=O.
What is the InChIKey of 2-[3-(dimethylamino)propylsulfanyl]-1H-indole-3-carbaldehyde?
The InChIKey is GVFQGSFEPGIPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-16(2)8-5-9-18-14-12(10-17)11-6-3-4-7-13(11)15-14/h3-4,6-7,10,15H,5,8-9H2,1-2H3.
What are the key properties of 2-[3-(dimethylamino)propylsulfanyl]-1H-indole-3-carbaldehyde?
2-[3-(dimethylamino)propylsulfanyl]-1H-indole-3-carbaldehyde has a molecular weight of 262.38 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propylsulfanyl]-1H-indole-3-carbaldehyde is sourced from PubChem (CID 15399137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).