3-(3-isothiocyanatopropyl)-5-methoxy-1H-indole

C13H14N2OS — CID 24741331

IUPAC3-(3-isothiocyanatopropyl)-5-methoxy-1H-indole
SMILESCOc1ccc2[nH]cc(CCCN=C=S)c2c1
InChIInChI=1S/C13H14N2OS/c1-16-11-4-5-13-12(7-11)10(8-15-13)3-2-6-14-9-17/h4-5,7-8,15H,2-3,6H2,1H3
InChIKeyOVPCTZAWHAKANT-UHFFFAOYSA-N
MW246.33 g/mol
LogP3.21
Rot. Bonds5

About 3-(3-isothiocyanatopropyl)-5-methoxy-1H-indole

3-(3-isothiocyanatopropyl)-5-methoxy-1H-indole (PubChem CID 24741331) has the molecular formula C13H14N2OS and a molecular weight of 246.33 g/mol. Its IUPAC name is 3-(3-isothiocyanatopropyl)-5-methoxy-1H-indole.

Molecular Properties

Compound Name3-(3-isothiocyanatopropyl)-5-methoxy-1H-indole
PubChem CID24741331
Molecular FormulaC13H14N2OS
Molecular Weight246.33 g/mol
Exact Mass246.08
IUPAC Name3-(3-isothiocyanatopropyl)-5-methoxy-1H-indole
SMILESCOc1ccc2[nH]cc(CCCN=C=S)c2c1
InChIInChI=1S/C13H14N2OS/c1-16-11-4-5-13-12(7-11)10(8-15-13)3-2-6-14-9-17/h4-5,7-8,15H,2-3,6H2,1H3
InChIKeyOVPCTZAWHAKANT-UHFFFAOYSA-N
XLogP3.21
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-3-(3,3,3-trifluoropropyl)-1H-indole
CID 102104245
3-(2-ethoxyethyl)-5-methoxy-1H-indole
CID 167475271
3-[3-[4-[3-(5-bromo-1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-5-methoxy-1H-indole
CID 72735021
1-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrrole-2,5-diol
CID 123758816
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N-propan-2-ylpropan-2-amine;hydrochloride
CID 24802109
3-[3-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-5-methoxy-1H-indole
CID 72734844
2-[3-(5-methoxy-1H-indol-3-yl)propyl]isoindole-1,3-dione
CID 906584
3-bromo-5-methoxy-1H-indole;ethane
CID 145418707
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N-propan-2-ylpropan-2-amine;hydrate;hydrochloride
CID 71311787
3-[2-(2,4-dimethylazetidin-1-yl)ethyl]-5-methoxy-1H-indole
CID 170277434
2-(5-methoxy-1H-indol-3-yl)ethyl-bis(prop-2-enyl)azanium
CID 86307010
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N-methylcyclopropanamine
CID 67231451

Frequently Asked Questions

What is the IUPAC name of 3-(3-isothiocyanatopropyl)-5-methoxy-1H-indole?
The IUPAC name of 3-(3-isothiocyanatopropyl)-5-methoxy-1H-indole (CID 24741331) is 3-(3-isothiocyanatopropyl)-5-methoxy-1H-indole.
What is the SMILES notation for 3-(3-isothiocyanatopropyl)-5-methoxy-1H-indole?
The canonical SMILES for 3-(3-isothiocyanatopropyl)-5-methoxy-1H-indole is COc1ccc2[nH]cc(CCCN=C=S)c2c1.
What is the InChIKey of 3-(3-isothiocyanatopropyl)-5-methoxy-1H-indole?
The InChIKey is OVPCTZAWHAKANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-16-11-4-5-13-12(7-11)10(8-15-13)3-2-6-14-9-17/h4-5,7-8,15H,2-3,6H2,1H3.
What are the key properties of 3-(3-isothiocyanatopropyl)-5-methoxy-1H-indole?
3-(3-isothiocyanatopropyl)-5-methoxy-1H-indole has a molecular weight of 246.33 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-isothiocyanatopropyl)-5-methoxy-1H-indole is sourced from PubChem (CID 24741331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).