2-[3-(piperidine-1-carbothioyl)indol-1-yl]acetic acid

C16H18N2O2S — CID 951711

IUPAC2-[3-(piperidine-1-carbothioyl)indol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=S)N2CCCCC2)c2ccccc21
InChIInChI=1S/C16H18N2O2S/c19-15(20)11-18-10-13(12-6-2-3-7-14(12)18)16(21)17-8-4-1-5-9-17/h2-3,6-7,10H,1,4-5,8-9,11H2,(H,19,20)
InChIKeyOWPVNMRKELWEJD-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.89
Rot. Bonds3

About 2-[3-(piperidine-1-carbothioyl)indol-1-yl]acetic acid

2-[3-(piperidine-1-carbothioyl)indol-1-yl]acetic acid (PubChem CID 951711) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-[3-(piperidine-1-carbothioyl)indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(piperidine-1-carbothioyl)indol-1-yl]acetic acid
PubChem CID951711
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name2-[3-(piperidine-1-carbothioyl)indol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=S)N2CCCCC2)c2ccccc21
InChIInChI=1S/C16H18N2O2S/c19-15(20)11-18-10-13(12-6-2-3-7-14(12)18)16(21)17-8-4-1-5-9-17/h2-3,6-7,10H,1,4-5,8-9,11H2,(H,19,20)
InChIKeyOWPVNMRKELWEJD-UHFFFAOYSA-N
XLogP2.89
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

OC-000459
CID 11462174
1H-Indole-1-acetic acid
CID 90448
1H-Indole-1-propionic acid
CID 81139
2-(3-cyano-1H-indol-1-yl)acetic acid
CID 652683
9-Carbazoleacetic acid
CID 2815870
3-Methyl-2-(3-pyridyl)-1-indoleoctanoic acid
CID 119553
(2-phenyl-1H-indol-1-yl)acetic acid
CID 4303053
5-(2-Methyl-3-(pyridin-3-yl)-1H-indol-1-yl)pentanoic acid
CID 9926621
3-(3-methyl-1H-indol-1-yl)propanoic acid
CID 713878
2-[3-[2-[Benzyl-(4-fluorophenyl)sulfonylamino]ethyl]indol-1-yl]acetic acid
CID 23661689
2-[3-[2-[(3,5-Ditritiophenyl)methyl-(4-fluorophenyl)sulfonylamino]ethyl]indol-1-yl]acetic acid
CID 44443308
methyl 2-[3-((1E)-2-nitrovinyl)indolyl]acetate
CID 879823

Frequently Asked Questions

What is the IUPAC name of 2-[3-(piperidine-1-carbothioyl)indol-1-yl]acetic acid?
The IUPAC name of 2-[3-(piperidine-1-carbothioyl)indol-1-yl]acetic acid (CID 951711) is 2-[3-(piperidine-1-carbothioyl)indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(piperidine-1-carbothioyl)indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(piperidine-1-carbothioyl)indol-1-yl]acetic acid is O=C(O)Cn1cc(C(=S)N2CCCCC2)c2ccccc21.
What is the InChIKey of 2-[3-(piperidine-1-carbothioyl)indol-1-yl]acetic acid?
The InChIKey is OWPVNMRKELWEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c19-15(20)11-18-10-13(12-6-2-3-7-14(12)18)16(21)17-8-4-1-5-9-17/h2-3,6-7,10H,1,4-5,8-9,11H2,(H,19,20).
What are the key properties of 2-[3-(piperidine-1-carbothioyl)indol-1-yl]acetic acid?
2-[3-(piperidine-1-carbothioyl)indol-1-yl]acetic acid has a molecular weight of 302.40 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(piperidine-1-carbothioyl)indol-1-yl]acetic acid is sourced from PubChem (CID 951711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).