1-(4-isocyanophenyl)-3-(2-methyl-3H-indol-6-yl)urea

C17H14N4O — CID 164966051

IUPAC1-(4-isocyanophenyl)-3-(2-methyl-3H-indol-6-yl)urea
SMILES[C-]#[N+]c1ccc(NC(=O)Nc2ccc3c(c2)N=C(C)C3)cc1
InChIInChI=1S/C17H14N4O/c1-11-9-12-3-4-15(10-16(12)19-11)21-17(22)20-14-7-5-13(18-2)6-8-14/h3-8,10H,9H2,1H3,(H2,20,21,22)
InChIKeyWYRQZXZVIOOWFU-UHFFFAOYSA-N
MW290.33 g/mol
LogP4.53
Rot. Bonds2

About 1-(4-isocyanophenyl)-3-(2-methyl-3H-indol-6-yl)urea

1-(4-isocyanophenyl)-3-(2-methyl-3H-indol-6-yl)urea (PubChem CID 164966051) has the molecular formula C17H14N4O and a molecular weight of 290.33 g/mol. Its IUPAC name is 1-(4-isocyanophenyl)-3-(2-methyl-3H-indol-6-yl)urea.

Molecular Properties

Compound Name1-(4-isocyanophenyl)-3-(2-methyl-3H-indol-6-yl)urea
PubChem CID164966051
Molecular FormulaC17H14N4O
Molecular Weight290.33 g/mol
Exact Mass290.12
IUPAC Name1-(4-isocyanophenyl)-3-(2-methyl-3H-indol-6-yl)urea
SMILES[C-]#[N+]c1ccc(NC(=O)Nc2ccc3c(c2)N=C(C)C3)cc1
InChIInChI=1S/C17H14N4O/c1-11-9-12-3-4-15(10-16(12)19-11)21-17(22)20-14-7-5-13(18-2)6-8-14/h3-8,10H,9H2,1H3,(H2,20,21,22)
InChIKeyWYRQZXZVIOOWFU-UHFFFAOYSA-N
XLogP4.53
TPSA57.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-isocyanophenyl)-3-(2-methyl-3H-indol-6-yl)urea?
The IUPAC name of 1-(4-isocyanophenyl)-3-(2-methyl-3H-indol-6-yl)urea (CID 164966051) is 1-(4-isocyanophenyl)-3-(2-methyl-3H-indol-6-yl)urea.
What is the SMILES notation for 1-(4-isocyanophenyl)-3-(2-methyl-3H-indol-6-yl)urea?
The canonical SMILES for 1-(4-isocyanophenyl)-3-(2-methyl-3H-indol-6-yl)urea is [C-]#[N+]c1ccc(NC(=O)Nc2ccc3c(c2)N=C(C)C3)cc1.
What is the InChIKey of 1-(4-isocyanophenyl)-3-(2-methyl-3H-indol-6-yl)urea?
The InChIKey is WYRQZXZVIOOWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O/c1-11-9-12-3-4-15(10-16(12)19-11)21-17(22)20-14-7-5-13(18-2)6-8-14/h3-8,10H,9H2,1H3,(H2,20,21,22).
What are the key properties of 1-(4-isocyanophenyl)-3-(2-methyl-3H-indol-6-yl)urea?
1-(4-isocyanophenyl)-3-(2-methyl-3H-indol-6-yl)urea has a molecular weight of 290.33 g/mol, XLogP of 4.53, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-isocyanophenyl)-3-(2-methyl-3H-indol-6-yl)urea is sourced from PubChem (CID 164966051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).