[1-[3-(amino-methyl-oxo-λ6-sulfanylidene)propyl]-5-chloroindol-2-yl]methanol

C13H17ClN2O2S — CID 123941620

IUPAC[1-[3-(amino-methyl-oxo-λ6-sulfanylidene)propyl]-5-chloroindol-2-yl]methanol
SMILESCS(N)(=O)=CCCn1c(CO)cc2cc(Cl)ccc21
InChIInChI=1S/C13H17ClN2O2S/c1-19(15,18)6-2-5-16-12(9-17)8-10-7-11(14)3-4-13(10)16/h3-4,6-8,17H,2,5,9H2,1H3,(H2,15,18)
InChIKeyXBJHYWMCUXZOLO-UHFFFAOYSA-N
MW300.81 g/mol
LogP1.77
Rot. Bonds4

About [1-[3-(amino-methyl-oxo-λ6-sulfanylidene)propyl]-5-chloroindol-2-yl]methanol

[1-[3-(amino-methyl-oxo-λ6-sulfanylidene)propyl]-5-chloroindol-2-yl]methanol (PubChem CID 123941620) has the molecular formula C13H17ClN2O2S and a molecular weight of 300.81 g/mol. Its IUPAC name is [1-[3-(amino-methyl-oxo-λ6-sulfanylidene)propyl]-5-chloroindol-2-yl]methanol.

Molecular Properties

Compound Name[1-[3-(amino-methyl-oxo-λ6-sulfanylidene)propyl]-5-chloroindol-2-yl]methanol
PubChem CID123941620
Molecular FormulaC13H17ClN2O2S
Molecular Weight300.81 g/mol
Exact Mass300.07
IUPAC Name[1-[3-(amino-methyl-oxo-λ6-sulfanylidene)propyl]-5-chloroindol-2-yl]methanol
SMILESCS(N)(=O)=CCCn1c(CO)cc2cc(Cl)ccc21
InChIInChI=1S/C13H17ClN2O2S/c1-19(15,18)6-2-5-16-12(9-17)8-10-7-11(14)3-4-13(10)16/h3-4,6-8,17H,2,5,9H2,1H3,(H2,15,18)
InChIKeyXBJHYWMCUXZOLO-UHFFFAOYSA-N
XLogP1.77
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(5-chloro-1-ethylindol-2-yl)ethanol
CID 117121550
5-chloro-2-(ethylsulfonylmethyl)-1-methylindole
CID 117176679
[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methanol
CID 118915052
1-(5-chloro-1-ethylindol-2-yl)ethanone
CID 117121607
5-chloro-1-methyl-2-(propan-2-ylsulfonylmethyl)indole
CID 117176680
1-(5-chloro-1-ethylindol-2-yl)propan-2-ol
CID 117121551
1-(5-chloro-1-methylindol-2-yl)propan-2-amine
CID 82662230
[5-(aminomethyl)-1-ethylindol-2-yl]methanol
CID 117177076
2-bromo-5-chloro-1-methylsulfonylindole
CID 102054246
2-(5-chloro-1-ethylindol-2-yl)propan-1-ol
CID 117121568
2-(5-chloro-1-propan-2-ylindol-2-yl)acetic acid
CID 117121626
2-(bromomethyl)-5-chloroindole-1-carboxylic acid
CID 70112437

Frequently Asked Questions

What is the IUPAC name of [1-[3-(amino-methyl-oxo-λ6-sulfanylidene)propyl]-5-chloroindol-2-yl]methanol?
The IUPAC name of [1-[3-(amino-methyl-oxo-λ6-sulfanylidene)propyl]-5-chloroindol-2-yl]methanol (CID 123941620) is [1-[3-(amino-methyl-oxo-λ6-sulfanylidene)propyl]-5-chloroindol-2-yl]methanol.
What is the SMILES notation for [1-[3-(amino-methyl-oxo-λ6-sulfanylidene)propyl]-5-chloroindol-2-yl]methanol?
The canonical SMILES for [1-[3-(amino-methyl-oxo-λ6-sulfanylidene)propyl]-5-chloroindol-2-yl]methanol is CS(N)(=O)=CCCn1c(CO)cc2cc(Cl)ccc21.
What is the InChIKey of [1-[3-(amino-methyl-oxo-λ6-sulfanylidene)propyl]-5-chloroindol-2-yl]methanol?
The InChIKey is XBJHYWMCUXZOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2S/c1-19(15,18)6-2-5-16-12(9-17)8-10-7-11(14)3-4-13(10)16/h3-4,6-8,17H,2,5,9H2,1H3,(H2,15,18).
What are the key properties of [1-[3-(amino-methyl-oxo-λ6-sulfanylidene)propyl]-5-chloroindol-2-yl]methanol?
[1-[3-(amino-methyl-oxo-λ6-sulfanylidene)propyl]-5-chloroindol-2-yl]methanol has a molecular weight of 300.81 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(amino-methyl-oxo-λ6-sulfanylidene)propyl]-5-chloroindol-2-yl]methanol is sourced from PubChem (CID 123941620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).