1-[2-(1H-indol-3-yl)ethyl]-3-[(4-propylphenoxy)methyl]urea

C21H25N3O2 — CID 108879613

IUPAC1-[2-(1H-indol-3-yl)ethyl]-3-[(4-propylphenoxy)methyl]urea
SMILESCCCc1ccc(OCNC(=O)NCCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C21H25N3O2/c1-2-5-16-8-10-18(11-9-16)26-15-24-21(25)22-13-12-17-14-23-20-7-4-3-6-19(17)20/h3-4,6-11,14,23H,2,5,12-13,15H2,1H3,(H2,22,24,25)
InChIKeySQTDPSHBTOOAAJ-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.00
Rot. Bonds8

About 1-[2-(1H-indol-3-yl)ethyl]-3-[(4-propylphenoxy)methyl]urea

1-[2-(1H-indol-3-yl)ethyl]-3-[(4-propylphenoxy)methyl]urea (PubChem CID 108879613) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 1-[2-(1H-indol-3-yl)ethyl]-3-[(4-propylphenoxy)methyl]urea.

Molecular Properties

Compound Name1-[2-(1H-indol-3-yl)ethyl]-3-[(4-propylphenoxy)methyl]urea
PubChem CID108879613
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name1-[2-(1H-indol-3-yl)ethyl]-3-[(4-propylphenoxy)methyl]urea
SMILESCCCc1ccc(OCNC(=O)NCCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C21H25N3O2/c1-2-5-16-8-10-18(11-9-16)26-15-24-21(25)22-13-12-17-14-23-20-7-4-3-6-19(17)20/h3-4,6-11,14,23H,2,5,12-13,15H2,1H3,(H2,22,24,25)
InChIKeySQTDPSHBTOOAAJ-UHFFFAOYSA-N
XLogP4.00
TPSA66.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1H-indol-3-yl)ethyl]-3-(methoxymethyl)urea
CID 110675938
2-(4-ethylphenoxy)-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 26710642
1-(2-hydroxyethyl)-3-[2-(1H-indol-3-yl)ethyl]urea
CID 110894130
3-(4-ethoxyanilino)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 109027444
1-(cyanomethyl)-3-[2-(1H-indol-3-yl)ethyl]urea
CID 108864863
2-(N-acetyl-4-ethoxyanilino)-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 113173902
1-benzyl-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]urea
CID 18947306
1-[2-(3-tert-butylphenoxy)ethyl]-3-[2-(1H-indol-3-yl)ethyl]urea
CID 112972716
1-(3-hydroxy-4-methylpentyl)-3-[2-(1H-indol-3-yl)ethyl]urea
CID 111503815
N-[2-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 16574540
3,4,5-triethoxy-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 27645186
(2S,3S)-2-[2-(1H-indol-3-yl)ethylcarbamoylamino]-3-methylpentanoic acid
CID 25427179

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-3-[(4-propylphenoxy)methyl]urea?
The IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-3-[(4-propylphenoxy)methyl]urea (CID 108879613) is 1-[2-(1H-indol-3-yl)ethyl]-3-[(4-propylphenoxy)methyl]urea.
What is the SMILES notation for 1-[2-(1H-indol-3-yl)ethyl]-3-[(4-propylphenoxy)methyl]urea?
The canonical SMILES for 1-[2-(1H-indol-3-yl)ethyl]-3-[(4-propylphenoxy)methyl]urea is CCCc1ccc(OCNC(=O)NCCc2c[nH]c3ccccc23)cc1.
What is the InChIKey of 1-[2-(1H-indol-3-yl)ethyl]-3-[(4-propylphenoxy)methyl]urea?
The InChIKey is SQTDPSHBTOOAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-2-5-16-8-10-18(11-9-16)26-15-24-21(25)22-13-12-17-14-23-20-7-4-3-6-19(17)20/h3-4,6-11,14,23H,2,5,12-13,15H2,1H3,(H2,22,24,25).
What are the key properties of 1-[2-(1H-indol-3-yl)ethyl]-3-[(4-propylphenoxy)methyl]urea?
1-[2-(1H-indol-3-yl)ethyl]-3-[(4-propylphenoxy)methyl]urea has a molecular weight of 351.45 g/mol, XLogP of 4.00, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-indol-3-yl)ethyl]-3-[(4-propylphenoxy)methyl]urea is sourced from PubChem (CID 108879613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).