1-ethylsulfanyl-2-(5-isocyano-3,6-dimethyl-1H-indol-2-yl)propan-2-ol

C16H20N2OS — CID 58121218

IUPAC1-ethylsulfanyl-2-(5-isocyano-3,6-dimethyl-1H-indol-2-yl)propan-2-ol
SMILES[C-]#[N+]c1cc2c(C)c(C(C)(O)CSCC)[nH]c2cc1C
InChIInChI=1S/C16H20N2OS/c1-6-20-9-16(4,19)15-11(3)12-8-13(17-5)10(2)7-14(12)18-15/h7-8,18-19H,6,9H2,1-4H3
InChIKeyUCRLJNRPWXYGSI-UHFFFAOYSA-N
MW288.42 g/mol
LogP4.30
Rot. Bonds4

About 1-ethylsulfanyl-2-(5-isocyano-3,6-dimethyl-1H-indol-2-yl)propan-2-ol

1-ethylsulfanyl-2-(5-isocyano-3,6-dimethyl-1H-indol-2-yl)propan-2-ol (PubChem CID 58121218) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is 1-ethylsulfanyl-2-(5-isocyano-3,6-dimethyl-1H-indol-2-yl)propan-2-ol.

Molecular Properties

Compound Name1-ethylsulfanyl-2-(5-isocyano-3,6-dimethyl-1H-indol-2-yl)propan-2-ol
PubChem CID58121218
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Name1-ethylsulfanyl-2-(5-isocyano-3,6-dimethyl-1H-indol-2-yl)propan-2-ol
SMILES[C-]#[N+]c1cc2c(C)c(C(C)(O)CSCC)[nH]c2cc1C
InChIInChI=1S/C16H20N2OS/c1-6-20-9-16(4,19)15-11(3)12-8-13(17-5)10(2)7-14(12)18-15/h7-8,18-19H,6,9H2,1-4H3
InChIKeyUCRLJNRPWXYGSI-UHFFFAOYSA-N
XLogP4.30
TPSA40.38 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-ethylsulfanyl-2-(5-isocyano-3,6-dimethyl-1H-indol-2-yl)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyl-2-(5-isocyano-3,6-dimethyl-1H-indol-2-yl)propan-2-ol?
The IUPAC name of 1-ethylsulfanyl-2-(5-isocyano-3,6-dimethyl-1H-indol-2-yl)propan-2-ol (CID 58121218) is 1-ethylsulfanyl-2-(5-isocyano-3,6-dimethyl-1H-indol-2-yl)propan-2-ol.
What is the SMILES notation for 1-ethylsulfanyl-2-(5-isocyano-3,6-dimethyl-1H-indol-2-yl)propan-2-ol?
The canonical SMILES for 1-ethylsulfanyl-2-(5-isocyano-3,6-dimethyl-1H-indol-2-yl)propan-2-ol is [C-]#[N+]c1cc2c(C)c(C(C)(O)CSCC)[nH]c2cc1C.
What is the InChIKey of 1-ethylsulfanyl-2-(5-isocyano-3,6-dimethyl-1H-indol-2-yl)propan-2-ol?
The InChIKey is UCRLJNRPWXYGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS/c1-6-20-9-16(4,19)15-11(3)12-8-13(17-5)10(2)7-14(12)18-15/h7-8,18-19H,6,9H2,1-4H3.
What are the key properties of 1-ethylsulfanyl-2-(5-isocyano-3,6-dimethyl-1H-indol-2-yl)propan-2-ol?
1-ethylsulfanyl-2-(5-isocyano-3,6-dimethyl-1H-indol-2-yl)propan-2-ol has a molecular weight of 288.42 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-2-(5-isocyano-3,6-dimethyl-1H-indol-2-yl)propan-2-ol is sourced from PubChem (CID 58121218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).