1-(4-hydroxy-2,2-dimethylbutyl)-3-(1H-indol-2-ylmethyl)urea

C16H23N3O2 — CID 111505462

IUPAC1-(4-hydroxy-2,2-dimethylbutyl)-3-(1H-indol-2-ylmethyl)urea
SMILESCC(C)(CCO)CNC(=O)NCc1cc2ccccc2[nH]1
InChIInChI=1S/C16H23N3O2/c1-16(2,7-8-20)11-18-15(21)17-10-13-9-12-5-3-4-6-14(12)19-13/h3-6,9,19-20H,7-8,10-11H2,1-2H3,(H2,17,18,21)
InChIKeyVUCGNCVXGSJSJA-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.38
Rot. Bonds6

About 1-(4-hydroxy-2,2-dimethylbutyl)-3-(1H-indol-2-ylmethyl)urea

1-(4-hydroxy-2,2-dimethylbutyl)-3-(1H-indol-2-ylmethyl)urea (PubChem CID 111505462) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-(4-hydroxy-2,2-dimethylbutyl)-3-(1H-indol-2-ylmethyl)urea.

Molecular Properties

Compound Name1-(4-hydroxy-2,2-dimethylbutyl)-3-(1H-indol-2-ylmethyl)urea
PubChem CID111505462
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name1-(4-hydroxy-2,2-dimethylbutyl)-3-(1H-indol-2-ylmethyl)urea
SMILESCC(C)(CCO)CNC(=O)NCc1cc2ccccc2[nH]1
InChIInChI=1S/C16H23N3O2/c1-16(2,7-8-20)11-18-15(21)17-10-13-9-12-5-3-4-6-14(12)19-13/h3-6,9,19-20H,7-8,10-11H2,1-2H3,(H2,17,18,21)
InChIKeyVUCGNCVXGSJSJA-UHFFFAOYSA-N
XLogP2.38
TPSA77.15 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2,2-dimethylbutyl)-3-(1H-indol-2-ylmethyl)urea?
The IUPAC name of 1-(4-hydroxy-2,2-dimethylbutyl)-3-(1H-indol-2-ylmethyl)urea (CID 111505462) is 1-(4-hydroxy-2,2-dimethylbutyl)-3-(1H-indol-2-ylmethyl)urea.
What is the SMILES notation for 1-(4-hydroxy-2,2-dimethylbutyl)-3-(1H-indol-2-ylmethyl)urea?
The canonical SMILES for 1-(4-hydroxy-2,2-dimethylbutyl)-3-(1H-indol-2-ylmethyl)urea is CC(C)(CCO)CNC(=O)NCc1cc2ccccc2[nH]1.
What is the InChIKey of 1-(4-hydroxy-2,2-dimethylbutyl)-3-(1H-indol-2-ylmethyl)urea?
The InChIKey is VUCGNCVXGSJSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-16(2,7-8-20)11-18-15(21)17-10-13-9-12-5-3-4-6-14(12)19-13/h3-6,9,19-20H,7-8,10-11H2,1-2H3,(H2,17,18,21).
What are the key properties of 1-(4-hydroxy-2,2-dimethylbutyl)-3-(1H-indol-2-ylmethyl)urea?
1-(4-hydroxy-2,2-dimethylbutyl)-3-(1H-indol-2-ylmethyl)urea has a molecular weight of 289.38 g/mol, XLogP of 2.38, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2,2-dimethylbutyl)-3-(1H-indol-2-ylmethyl)urea is sourced from PubChem (CID 111505462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).