1-[(4-ethylphenyl)methyl]-3-[3-(1H-indol-3-yl)propyl]-1-methylurea

C22H27N3O — CID 86899684

IUPAC1-[(4-ethylphenyl)methyl]-3-[3-(1H-indol-3-yl)propyl]-1-methylurea
SMILESCCc1ccc(CN(C)C(=O)NCCCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C22H27N3O/c1-3-17-10-12-18(13-11-17)16-25(2)22(26)23-14-6-7-19-15-24-21-9-5-4-8-20(19)21/h4-5,8-13,15,24H,3,6-7,14,16H2,1-2H3,(H,23,26)
InChIKeyGVBZUJHOESMALK-UHFFFAOYSA-N
MW349.48 g/mol
LogP4.50
Rot. Bonds7

About 1-[(4-ethylphenyl)methyl]-3-[3-(1H-indol-3-yl)propyl]-1-methylurea

1-[(4-ethylphenyl)methyl]-3-[3-(1H-indol-3-yl)propyl]-1-methylurea (PubChem CID 86899684) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is 1-[(4-ethylphenyl)methyl]-3-[3-(1H-indol-3-yl)propyl]-1-methylurea.

Molecular Properties

Compound Name1-[(4-ethylphenyl)methyl]-3-[3-(1H-indol-3-yl)propyl]-1-methylurea
PubChem CID86899684
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name1-[(4-ethylphenyl)methyl]-3-[3-(1H-indol-3-yl)propyl]-1-methylurea
SMILESCCc1ccc(CN(C)C(=O)NCCCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C22H27N3O/c1-3-17-10-12-18(13-11-17)16-25(2)22(26)23-14-6-7-19-15-24-21-9-5-4-8-20(19)21/h4-5,8-13,15,24H,3,6-7,14,16H2,1-2H3,(H,23,26)
InChIKeyGVBZUJHOESMALK-UHFFFAOYSA-N
XLogP4.50
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(1H-indol-3-yl)ethyl]-1-methyl-3-propylurea
CID 110749017
N-[4-(1H-indol-3-yl)butyl]acetamide
CID 132534601
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(1H-indol-3-yl)propanamide
CID 26447481
1-(3-hydroxypropyl)-3-[3-(1H-indol-3-yl)propyl]urea
CID 111108819
2-(4-ethylanilino)-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 109002445
2-(4-ethylphenoxy)-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 26710642
1-amino-N-[3-(1H-indol-3-yl)propyl]cyclopropane-1-carboxamide
CID 119778812
3-amino-N-[3-(1H-indol-3-yl)propyl]propanamide
CID 119320787
1-[(4-tert-butylphenyl)methyl]-3-(4-ethylphenyl)-1-[2-(1H-indol-3-yl)ethyl]urea
CID 4264317
1-amino-N-[3-(1H-indol-3-yl)propyl]cyclopentane-1-carboxamide
CID 119320799
1-(4-ethylphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea
CID 7962474
N'-butyl-N-[2-(1H-indol-3-yl)ethyl]-N'-methyloxamide
CID 108528550

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethylphenyl)methyl]-3-[3-(1H-indol-3-yl)propyl]-1-methylurea?
The IUPAC name of 1-[(4-ethylphenyl)methyl]-3-[3-(1H-indol-3-yl)propyl]-1-methylurea (CID 86899684) is 1-[(4-ethylphenyl)methyl]-3-[3-(1H-indol-3-yl)propyl]-1-methylurea.
What is the SMILES notation for 1-[(4-ethylphenyl)methyl]-3-[3-(1H-indol-3-yl)propyl]-1-methylurea?
The canonical SMILES for 1-[(4-ethylphenyl)methyl]-3-[3-(1H-indol-3-yl)propyl]-1-methylurea is CCc1ccc(CN(C)C(=O)NCCCc2c[nH]c3ccccc23)cc1.
What is the InChIKey of 1-[(4-ethylphenyl)methyl]-3-[3-(1H-indol-3-yl)propyl]-1-methylurea?
The InChIKey is GVBZUJHOESMALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O/c1-3-17-10-12-18(13-11-17)16-25(2)22(26)23-14-6-7-19-15-24-21-9-5-4-8-20(19)21/h4-5,8-13,15,24H,3,6-7,14,16H2,1-2H3,(H,23,26).
What are the key properties of 1-[(4-ethylphenyl)methyl]-3-[3-(1H-indol-3-yl)propyl]-1-methylurea?
1-[(4-ethylphenyl)methyl]-3-[3-(1H-indol-3-yl)propyl]-1-methylurea has a molecular weight of 349.48 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylphenyl)methyl]-3-[3-(1H-indol-3-yl)propyl]-1-methylurea is sourced from PubChem (CID 86899684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).