1-[6-(2,3-dihydroindol-1-yl)-6-oxohexyl]-3-octadecylurea

C33H57N3O2 — CID 23574254

IUPAC1-[6-(2,3-dihydroindol-1-yl)-6-oxohexyl]-3-octadecylurea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NCCCCCC(=O)N1CCc2ccccc21
InChIInChI=1S/C33H57N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-27-34-33(38)35-28-22-17-18-25-32(37)36-29-26-30-23-19-20-24-31(30)36/h19-20,23-24H,2-18,21-22,25-29H2,1H3,(H2,34,35,38)
InChIKeyRRHOIQKXEWYAOB-UHFFFAOYSA-N
MW527.84 g/mol
LogP8.70
Rot. Bonds23

About 1-[6-(2,3-dihydroindol-1-yl)-6-oxohexyl]-3-octadecylurea

1-[6-(2,3-dihydroindol-1-yl)-6-oxohexyl]-3-octadecylurea (PubChem CID 23574254) has the molecular formula C33H57N3O2 and a molecular weight of 527.84 g/mol. Its IUPAC name is 1-[6-(2,3-dihydroindol-1-yl)-6-oxohexyl]-3-octadecylurea.

Molecular Properties

Compound Name1-[6-(2,3-dihydroindol-1-yl)-6-oxohexyl]-3-octadecylurea
PubChem CID23574254
Molecular FormulaC33H57N3O2
Molecular Weight527.84 g/mol
Exact Mass527.45
IUPAC Name1-[6-(2,3-dihydroindol-1-yl)-6-oxohexyl]-3-octadecylurea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NCCCCCC(=O)N1CCc2ccccc21
InChIInChI=1S/C33H57N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-27-34-33(38)35-28-22-17-18-25-32(37)36-29-26-30-23-19-20-24-31(30)36/h19-20,23-24H,2-18,21-22,25-29H2,1H3,(H2,34,35,38)
InChIKeyRRHOIQKXEWYAOB-UHFFFAOYSA-N
XLogP8.70
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.84
LogP ≤ 58.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydroindol-1-yl)undecan-1-one
CID 4052782
1-(2,3-dihydroindol-1-yl)nonan-1-one
CID 3742272
1,6-bis(2,3-dihydroindol-1-yl)hexane-1,6-dione
CID 3096475
N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]acetamide
CID 47109240
1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111560381
6-(2,3-dihydroindol-1-yl)-6-oxohexanoic acid
CID 22906002
N'-methyl-N-pentyl-2,3-dihydroindole-1-carboximidamide
CID 110984242
1,4-bis(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 741114
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-(3-methoxypropyl)urea
CID 46383502
1,9-bis(3,4-dihydro-2H-quinolin-1-yl)nonane-1,9-dione
CID 5158868
1-tetradecanoyl-2,3-dihydroquinolin-4-one
CID 57163991
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-pentylazanium
CID 2443776

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,3-dihydroindol-1-yl)-6-oxohexyl]-3-octadecylurea?
The IUPAC name of 1-[6-(2,3-dihydroindol-1-yl)-6-oxohexyl]-3-octadecylurea (CID 23574254) is 1-[6-(2,3-dihydroindol-1-yl)-6-oxohexyl]-3-octadecylurea.
What is the SMILES notation for 1-[6-(2,3-dihydroindol-1-yl)-6-oxohexyl]-3-octadecylurea?
The canonical SMILES for 1-[6-(2,3-dihydroindol-1-yl)-6-oxohexyl]-3-octadecylurea is CCCCCCCCCCCCCCCCCCNC(=O)NCCCCCC(=O)N1CCc2ccccc21.
What is the InChIKey of 1-[6-(2,3-dihydroindol-1-yl)-6-oxohexyl]-3-octadecylurea?
The InChIKey is RRHOIQKXEWYAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H57N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-27-34-33(38)35-28-22-17-18-25-32(37)36-29-26-30-23-19-20-24-31(30)36/h19-20,23-24H,2-18,21-22,25-29H2,1H3,(H2,34,35,38).
What are the key properties of 1-[6-(2,3-dihydroindol-1-yl)-6-oxohexyl]-3-octadecylurea?
1-[6-(2,3-dihydroindol-1-yl)-6-oxohexyl]-3-octadecylurea has a molecular weight of 527.84 g/mol, XLogP of 8.70, 23 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,3-dihydroindol-1-yl)-6-oxohexyl]-3-octadecylurea is sourced from PubChem (CID 23574254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).