1-(2-hydroxy-2,5-dimethylhexyl)-3-(1H-indol-2-ylmethyl)urea

C18H27N3O2 — CID 111454969

IUPAC1-(2-hydroxy-2,5-dimethylhexyl)-3-(1H-indol-2-ylmethyl)urea
SMILESCC(C)CCC(C)(O)CNC(=O)NCc1cc2ccccc2[nH]1
InChIInChI=1S/C18H27N3O2/c1-13(2)8-9-18(3,23)12-20-17(22)19-11-15-10-14-6-4-5-7-16(14)21-15/h4-7,10,13,21,23H,8-9,11-12H2,1-3H3,(H2,19,20,22)
InChIKeyJQKVBNDIOPGVBE-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.15
Rot. Bonds7

About 1-(2-hydroxy-2,5-dimethylhexyl)-3-(1H-indol-2-ylmethyl)urea

1-(2-hydroxy-2,5-dimethylhexyl)-3-(1H-indol-2-ylmethyl)urea (PubChem CID 111454969) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-(2-hydroxy-2,5-dimethylhexyl)-3-(1H-indol-2-ylmethyl)urea.

Molecular Properties

Compound Name1-(2-hydroxy-2,5-dimethylhexyl)-3-(1H-indol-2-ylmethyl)urea
PubChem CID111454969
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name1-(2-hydroxy-2,5-dimethylhexyl)-3-(1H-indol-2-ylmethyl)urea
SMILESCC(C)CCC(C)(O)CNC(=O)NCc1cc2ccccc2[nH]1
InChIInChI=1S/C18H27N3O2/c1-13(2)8-9-18(3,23)12-20-17(22)19-11-15-10-14-6-4-5-7-16(14)21-15/h4-7,10,13,21,23H,8-9,11-12H2,1-3H3,(H2,19,20,22)
InChIKeyJQKVBNDIOPGVBE-UHFFFAOYSA-N
XLogP3.15
TPSA77.15 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2,5-dimethylhexyl)-3-(1H-indol-2-ylmethyl)urea?
The IUPAC name of 1-(2-hydroxy-2,5-dimethylhexyl)-3-(1H-indol-2-ylmethyl)urea (CID 111454969) is 1-(2-hydroxy-2,5-dimethylhexyl)-3-(1H-indol-2-ylmethyl)urea.
What is the SMILES notation for 1-(2-hydroxy-2,5-dimethylhexyl)-3-(1H-indol-2-ylmethyl)urea?
The canonical SMILES for 1-(2-hydroxy-2,5-dimethylhexyl)-3-(1H-indol-2-ylmethyl)urea is CC(C)CCC(C)(O)CNC(=O)NCc1cc2ccccc2[nH]1.
What is the InChIKey of 1-(2-hydroxy-2,5-dimethylhexyl)-3-(1H-indol-2-ylmethyl)urea?
The InChIKey is JQKVBNDIOPGVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-13(2)8-9-18(3,23)12-20-17(22)19-11-15-10-14-6-4-5-7-16(14)21-15/h4-7,10,13,21,23H,8-9,11-12H2,1-3H3,(H2,19,20,22).
What are the key properties of 1-(2-hydroxy-2,5-dimethylhexyl)-3-(1H-indol-2-ylmethyl)urea?
1-(2-hydroxy-2,5-dimethylhexyl)-3-(1H-indol-2-ylmethyl)urea has a molecular weight of 317.43 g/mol, XLogP of 3.15, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2,5-dimethylhexyl)-3-(1H-indol-2-ylmethyl)urea is sourced from PubChem (CID 111454969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).