[2-[(1S,2R)-2-(4-methoxyphenyl)cyclopropyl]-3-methylindol-1-yl] thiohypoiodite

C19H18INOS — CID 137395258

IUPAC[2-[(1S,2R)-2-(4-methoxyphenyl)cyclopropyl]-3-methylindol-1-yl] thiohypoiodite
SMILESCOc1ccc([C@@H]2C[C@@H]2c2c(C)c3ccccc3n2SI)cc1
InChIInChI=1S/C19H18INOS/c1-12-15-5-3-4-6-18(15)21(23-20)19(12)17-11-16(17)13-7-9-14(22-2)10-8-13/h3-10,16-17H,11H2,1-2H3/t16-,17-/m0/s1
InChIKeyUEQLGFXXEAEIOB-IRXDYDNUSA-N
MW435.33 g/mol
LogP6.08
Rot. Bonds4

About [2-[(1S,2R)-2-(4-methoxyphenyl)cyclopropyl]-3-methylindol-1-yl] thiohypoiodite

[2-[(1S,2R)-2-(4-methoxyphenyl)cyclopropyl]-3-methylindol-1-yl] thiohypoiodite (PubChem CID 137395258) has the molecular formula C19H18INOS and a molecular weight of 435.33 g/mol. Its IUPAC name is [2-[(1S,2R)-2-(4-methoxyphenyl)cyclopropyl]-3-methylindol-1-yl] thiohypoiodite.

Molecular Properties

Compound Name[2-[(1S,2R)-2-(4-methoxyphenyl)cyclopropyl]-3-methylindol-1-yl] thiohypoiodite
PubChem CID137395258
Molecular FormulaC19H18INOS
Molecular Weight435.33 g/mol
Exact Mass435.02
IUPAC Name[2-[(1S,2R)-2-(4-methoxyphenyl)cyclopropyl]-3-methylindol-1-yl] thiohypoiodite
SMILESCOc1ccc([C@@H]2C[C@@H]2c2c(C)c3ccccc3n2SI)cc1
InChIInChI=1S/C19H18INOS/c1-12-15-5-3-4-6-18(15)21(23-20)19(12)17-11-16(17)13-7-9-14(22-2)10-8-13/h3-10,16-17H,11H2,1-2H3/t16-,17-/m0/s1
InChIKeyUEQLGFXXEAEIOB-IRXDYDNUSA-N
XLogP6.08
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.33
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2R)-2-(4-methoxyphenyl)cyclopropyl]-3-methylindol-1-yl] thiohypoiodite?
The IUPAC name of [2-[(1S,2R)-2-(4-methoxyphenyl)cyclopropyl]-3-methylindol-1-yl] thiohypoiodite (CID 137395258) is [2-[(1S,2R)-2-(4-methoxyphenyl)cyclopropyl]-3-methylindol-1-yl] thiohypoiodite.
What is the SMILES notation for [2-[(1S,2R)-2-(4-methoxyphenyl)cyclopropyl]-3-methylindol-1-yl] thiohypoiodite?
The canonical SMILES for [2-[(1S,2R)-2-(4-methoxyphenyl)cyclopropyl]-3-methylindol-1-yl] thiohypoiodite is COc1ccc([C@@H]2C[C@@H]2c2c(C)c3ccccc3n2SI)cc1.
What is the InChIKey of [2-[(1S,2R)-2-(4-methoxyphenyl)cyclopropyl]-3-methylindol-1-yl] thiohypoiodite?
The InChIKey is UEQLGFXXEAEIOB-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H18INOS/c1-12-15-5-3-4-6-18(15)21(23-20)19(12)17-11-16(17)13-7-9-14(22-2)10-8-13/h3-10,16-17H,11H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of [2-[(1S,2R)-2-(4-methoxyphenyl)cyclopropyl]-3-methylindol-1-yl] thiohypoiodite?
[2-[(1S,2R)-2-(4-methoxyphenyl)cyclopropyl]-3-methylindol-1-yl] thiohypoiodite has a molecular weight of 435.33 g/mol, XLogP of 6.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S,2R)-2-(4-methoxyphenyl)cyclopropyl]-3-methylindol-1-yl] thiohypoiodite is sourced from PubChem (CID 137395258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).