1-[2-(dimethylamino)ethyl]-1-[(4-fluorophenyl)methyl]-3-(3-indol-1-ylpropyl)urea

C23H29FN4O — CID 52710608

IUPAC1-[2-(dimethylamino)ethyl]-1-[(4-fluorophenyl)methyl]-3-(3-indol-1-ylpropyl)urea
SMILESCN(C)CCN(Cc1ccc(F)cc1)C(=O)NCCCn1ccc2ccccc21
InChIInChI=1S/C23H29FN4O/c1-26(2)16-17-28(18-19-8-10-21(24)11-9-19)23(29)25-13-5-14-27-15-12-20-6-3-4-7-22(20)27/h3-4,6-12,15H,5,13-14,16-18H2,1-2H3,(H,25,29)
InChIKeyDNPDLIDYMISRQD-UHFFFAOYSA-N
MW396.51 g/mol
LogP3.94
Rot. Bonds9

About 1-[2-(dimethylamino)ethyl]-1-[(4-fluorophenyl)methyl]-3-(3-indol-1-ylpropyl)urea

1-[2-(dimethylamino)ethyl]-1-[(4-fluorophenyl)methyl]-3-(3-indol-1-ylpropyl)urea (PubChem CID 52710608) has the molecular formula C23H29FN4O and a molecular weight of 396.51 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-1-[(4-fluorophenyl)methyl]-3-(3-indol-1-ylpropyl)urea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-1-[(4-fluorophenyl)methyl]-3-(3-indol-1-ylpropyl)urea
PubChem CID52710608
Molecular FormulaC23H29FN4O
Molecular Weight396.51 g/mol
Exact Mass396.23
IUPAC Name1-[2-(dimethylamino)ethyl]-1-[(4-fluorophenyl)methyl]-3-(3-indol-1-ylpropyl)urea
SMILESCN(C)CCN(Cc1ccc(F)cc1)C(=O)NCCCn1ccc2ccccc21
InChIInChI=1S/C23H29FN4O/c1-26(2)16-17-28(18-19-8-10-21(24)11-9-19)23(29)25-13-5-14-27-15-12-20-6-3-4-7-22(20)27/h3-4,6-12,15H,5,13-14,16-18H2,1-2H3,(H,25,29)
InChIKeyDNPDLIDYMISRQD-UHFFFAOYSA-N
XLogP3.94
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(dimethylamino)ethyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-1-[(4-fluorophenyl)methyl]urea
CID 55912295
2,2-difluoro-N-(3-indol-1-ylpropyl)acetamide
CID 113218212
1,1-diethyl-3-(2-indol-1-ylethyl)urea
CID 108726423
N-[3-[benzyl(methyl)amino]propyl]-3-indol-1-ylpropanamide
CID 18118692
(2S)-2-(4-fluorophenyl)-3-hydroxy-N-(3-indol-1-ylpropyl)propanamide
CID 124727193
1-[3-(dimethylamino)propyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine
CID 111341203
1-(cyclohexylmethyl)-3-(3-indol-1-ylpropyl)-1-methylurea
CID 112831559
1-[[4-(dimethylamino)phenyl]methyl]-3-(3-indol-1-ylpropyl)urea
CID 52546228
3-[3-(benzimidazol-1-yl)propyl]-1-[(4-fluorophenyl)methyl]-1-methylurea
CID 51274415
3-(2-cyclopentylethyl)-1-[2-(dimethylamino)ethyl]-1-[(4-fluorophenyl)methyl]urea
CID 55912931
2-(6-fluoroindol-1-yl)-N-(3-indol-1-ylpropyl)acetamide
CID 166330830
2-[(4-fluorophenyl)methyl]-3-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 111342109

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-1-[(4-fluorophenyl)methyl]-3-(3-indol-1-ylpropyl)urea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-1-[(4-fluorophenyl)methyl]-3-(3-indol-1-ylpropyl)urea (CID 52710608) is 1-[2-(dimethylamino)ethyl]-1-[(4-fluorophenyl)methyl]-3-(3-indol-1-ylpropyl)urea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-1-[(4-fluorophenyl)methyl]-3-(3-indol-1-ylpropyl)urea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-1-[(4-fluorophenyl)methyl]-3-(3-indol-1-ylpropyl)urea is CN(C)CCN(Cc1ccc(F)cc1)C(=O)NCCCn1ccc2ccccc21.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-1-[(4-fluorophenyl)methyl]-3-(3-indol-1-ylpropyl)urea?
The InChIKey is DNPDLIDYMISRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O/c1-26(2)16-17-28(18-19-8-10-21(24)11-9-19)23(29)25-13-5-14-27-15-12-20-6-3-4-7-22(20)27/h3-4,6-12,15H,5,13-14,16-18H2,1-2H3,(H,25,29).
What are the key properties of 1-[2-(dimethylamino)ethyl]-1-[(4-fluorophenyl)methyl]-3-(3-indol-1-ylpropyl)urea?
1-[2-(dimethylamino)ethyl]-1-[(4-fluorophenyl)methyl]-3-(3-indol-1-ylpropyl)urea has a molecular weight of 396.51 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-1-[(4-fluorophenyl)methyl]-3-(3-indol-1-ylpropyl)urea is sourced from PubChem (CID 52710608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).