(1-benzyl-5-bromo-2-hydroxyindol-3-yl)iminourea

C16H13BrN4O2 — CID 1098398

IUPAC(1-benzyl-5-bromo-2-hydroxyindol-3-yl)iminourea
SMILESNC(=O)/N=N/c1c(O)n(Cc2ccccc2)c2ccc(Br)cc12
InChIInChI=1S/C16H13BrN4O2/c17-11-6-7-13-12(8-11)14(19-20-16(18)23)15(22)21(13)9-10-4-2-1-3-5-10/h1-8,22H,9H2,(H2,18,23)/b20-19+
InChIKeyOLQPODISFFMNOC-FMQUCBEESA-N
MW373.21 g/mol
LogP4.32
Rot. Bonds3

About (1-benzyl-5-bromo-2-hydroxyindol-3-yl)iminourea

(1-benzyl-5-bromo-2-hydroxyindol-3-yl)iminourea (PubChem CID 1098398) has the molecular formula C16H13BrN4O2 and a molecular weight of 373.21 g/mol. Its IUPAC name is (1-benzyl-5-bromo-2-hydroxyindol-3-yl)iminourea.

Molecular Properties

Compound Name(1-benzyl-5-bromo-2-hydroxyindol-3-yl)iminourea
PubChem CID1098398
Molecular FormulaC16H13BrN4O2
Molecular Weight373.21 g/mol
Exact Mass372.02
IUPAC Name(1-benzyl-5-bromo-2-hydroxyindol-3-yl)iminourea
SMILESNC(=O)/N=N/c1c(O)n(Cc2ccccc2)c2ccc(Br)cc12
InChIInChI=1S/C16H13BrN4O2/c17-11-6-7-13-12(8-11)14(19-20-16(18)23)15(22)21(13)9-10-4-2-1-3-5-10/h1-8,22H,9H2,(H2,18,23)/b20-19+
InChIKeyOLQPODISFFMNOC-FMQUCBEESA-N
XLogP4.32
TPSA92.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.21
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-benzyl-5-bromo-2-hydroxyindol-3-yl)iminourea?
The IUPAC name of (1-benzyl-5-bromo-2-hydroxyindol-3-yl)iminourea (CID 1098398) is (1-benzyl-5-bromo-2-hydroxyindol-3-yl)iminourea.
What is the SMILES notation for (1-benzyl-5-bromo-2-hydroxyindol-3-yl)iminourea?
The canonical SMILES for (1-benzyl-5-bromo-2-hydroxyindol-3-yl)iminourea is NC(=O)/N=N/c1c(O)n(Cc2ccccc2)c2ccc(Br)cc12.
What is the InChIKey of (1-benzyl-5-bromo-2-hydroxyindol-3-yl)iminourea?
The InChIKey is OLQPODISFFMNOC-FMQUCBEESA-N. The full InChI is InChI=1S/C16H13BrN4O2/c17-11-6-7-13-12(8-11)14(19-20-16(18)23)15(22)21(13)9-10-4-2-1-3-5-10/h1-8,22H,9H2,(H2,18,23)/b20-19+.
What are the key properties of (1-benzyl-5-bromo-2-hydroxyindol-3-yl)iminourea?
(1-benzyl-5-bromo-2-hydroxyindol-3-yl)iminourea has a molecular weight of 373.21 g/mol, XLogP of 4.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-5-bromo-2-hydroxyindol-3-yl)iminourea is sourced from PubChem (CID 1098398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).