1-(5-iodo-1H-indol-3-yl)-3-(4-propan-2-ylphenyl)urea

C18H18IN3O — CID 174316545

IUPAC1-(5-iodo-1H-indol-3-yl)-3-(4-propan-2-ylphenyl)urea
SMILESCC(C)c1ccc(NC(=O)Nc2c[nH]c3ccc(I)cc23)cc1
InChIInChI=1S/C18H18IN3O/c1-11(2)12-3-6-14(7-4-12)21-18(23)22-17-10-20-16-8-5-13(19)9-15(16)17/h3-11,20H,1-2H3,(H2,21,22,23)
InChIKeyMUFWLPZJELBUMI-UHFFFAOYSA-N
MW419.27 g/mol
LogP5.54
Rot. Bonds3

About 1-(5-iodo-1H-indol-3-yl)-3-(4-propan-2-ylphenyl)urea

1-(5-iodo-1H-indol-3-yl)-3-(4-propan-2-ylphenyl)urea (PubChem CID 174316545) has the molecular formula C18H18IN3O and a molecular weight of 419.27 g/mol. Its IUPAC name is 1-(5-iodo-1H-indol-3-yl)-3-(4-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-(5-iodo-1H-indol-3-yl)-3-(4-propan-2-ylphenyl)urea
PubChem CID174316545
Molecular FormulaC18H18IN3O
Molecular Weight419.27 g/mol
Exact Mass419.05
IUPAC Name1-(5-iodo-1H-indol-3-yl)-3-(4-propan-2-ylphenyl)urea
SMILESCC(C)c1ccc(NC(=O)Nc2c[nH]c3ccc(I)cc23)cc1
InChIInChI=1S/C18H18IN3O/c1-11(2)12-3-6-14(7-4-12)21-18(23)22-17-10-20-16-8-5-13(19)9-15(16)17/h3-11,20H,1-2H3,(H2,21,22,23)
InChIKeyMUFWLPZJELBUMI-UHFFFAOYSA-N
XLogP5.54
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.27
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-iodo-1H-indol-3-yl)-3-(4-propan-2-ylphenyl)urea?
The IUPAC name of 1-(5-iodo-1H-indol-3-yl)-3-(4-propan-2-ylphenyl)urea (CID 174316545) is 1-(5-iodo-1H-indol-3-yl)-3-(4-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-(5-iodo-1H-indol-3-yl)-3-(4-propan-2-ylphenyl)urea?
The canonical SMILES for 1-(5-iodo-1H-indol-3-yl)-3-(4-propan-2-ylphenyl)urea is CC(C)c1ccc(NC(=O)Nc2c[nH]c3ccc(I)cc23)cc1.
What is the InChIKey of 1-(5-iodo-1H-indol-3-yl)-3-(4-propan-2-ylphenyl)urea?
The InChIKey is MUFWLPZJELBUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18IN3O/c1-11(2)12-3-6-14(7-4-12)21-18(23)22-17-10-20-16-8-5-13(19)9-15(16)17/h3-11,20H,1-2H3,(H2,21,22,23).
What are the key properties of 1-(5-iodo-1H-indol-3-yl)-3-(4-propan-2-ylphenyl)urea?
1-(5-iodo-1H-indol-3-yl)-3-(4-propan-2-ylphenyl)urea has a molecular weight of 419.27 g/mol, XLogP of 5.54, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-iodo-1H-indol-3-yl)-3-(4-propan-2-ylphenyl)urea is sourced from PubChem (CID 174316545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).