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

C17H25N3O2 — CID 111453354

IUPAC1-(2-hydroxy-2,5-dimethylhexyl)-3-(1H-indol-5-yl)urea
SMILESCC(C)CCC(C)(O)CNC(=O)Nc1ccc2[nH]ccc2c1
InChIInChI=1S/C17H25N3O2/c1-12(2)6-8-17(3,22)11-19-16(21)20-14-4-5-15-13(10-14)7-9-18-15/h4-5,7,9-10,12,18,22H,6,8,11H2,1-3H3,(H2,19,20,21)
InChIKeyCQXKJCYMRTYGFQ-UHFFFAOYSA-N
MW303.41 g/mol
LogP3.48
Rot. Bonds6

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

1-(2-hydroxy-2,5-dimethylhexyl)-3-(1H-indol-5-yl)urea (PubChem CID 111453354) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 1-(2-hydroxy-2,5-dimethylhexyl)-3-(1H-indol-5-yl)urea.

Molecular Properties

Compound Name1-(2-hydroxy-2,5-dimethylhexyl)-3-(1H-indol-5-yl)urea
PubChem CID111453354
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name1-(2-hydroxy-2,5-dimethylhexyl)-3-(1H-indol-5-yl)urea
SMILESCC(C)CCC(C)(O)CNC(=O)Nc1ccc2[nH]ccc2c1
InChIInChI=1S/C17H25N3O2/c1-12(2)6-8-17(3,22)11-19-16(21)20-14-4-5-15-13(10-14)7-9-18-15/h4-5,7,9-10,12,18,22H,6,8,11H2,1-3H3,(H2,19,20,21)
InChIKeyCQXKJCYMRTYGFQ-UHFFFAOYSA-N
XLogP3.48
TPSA77.15 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,2-diethyl-4-hydroxybutyl)-3-(1H-indol-5-yl)urea
CID 111521138
1-[3-[(dimethylamino)methyl]phenyl]-3-(2-hydroxy-2,5-dimethylhexyl)urea
CID 111450164
1-(2-hydroxy-2,5-dimethylhexyl)-3-(1H-indol-2-ylmethyl)urea
CID 111454969
1-(1H-indol-5-yl)-3-(2-phenylethyl)urea
CID 155412352
N-(2-methylpropyl)-1H-indol-5-amine
CID 43204243
3-(1H-indol-5-ylamino)-2-methyl-3-oxopropanoic acid
CID 114898152
1-(2-hydroxy-2,5-dimethylhexyl)-3-[3-(1-methylimidazol-2-yl)phenyl]urea
CID 111453466
3-hydroxy-N-(1H-indol-5-yl)-3-phenylbutanamide
CID 110024564
ethyl (2R,3S)-3-(1H-indol-5-ylcarbamoylamino)-2-methylbutanoate
CID 124625330
5-acetamido-2-fluoro-N-(2-hydroxy-2,5-dimethylhexyl)benzamide
CID 71989683
N-(6,6,6-trifluorohexan-2-yl)-1H-indol-5-amine
CID 116534107
2-(aminomethyl)-2-ethyl-N-(1H-indol-5-yl)butanamide
CID 115432352

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2,5-dimethylhexyl)-3-(1H-indol-5-yl)urea?
The IUPAC name of 1-(2-hydroxy-2,5-dimethylhexyl)-3-(1H-indol-5-yl)urea (CID 111453354) is 1-(2-hydroxy-2,5-dimethylhexyl)-3-(1H-indol-5-yl)urea.
What is the SMILES notation for 1-(2-hydroxy-2,5-dimethylhexyl)-3-(1H-indol-5-yl)urea?
The canonical SMILES for 1-(2-hydroxy-2,5-dimethylhexyl)-3-(1H-indol-5-yl)urea is CC(C)CCC(C)(O)CNC(=O)Nc1ccc2[nH]ccc2c1.
What is the InChIKey of 1-(2-hydroxy-2,5-dimethylhexyl)-3-(1H-indol-5-yl)urea?
The InChIKey is CQXKJCYMRTYGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-12(2)6-8-17(3,22)11-19-16(21)20-14-4-5-15-13(10-14)7-9-18-15/h4-5,7,9-10,12,18,22H,6,8,11H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-(2-hydroxy-2,5-dimethylhexyl)-3-(1H-indol-5-yl)urea?
1-(2-hydroxy-2,5-dimethylhexyl)-3-(1H-indol-5-yl)urea has a molecular weight of 303.41 g/mol, XLogP of 3.48, 6 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-5-yl)urea is sourced from PubChem (CID 111453354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).