1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-[3-[(S)-methylsulfinyl]propyl]urea

C16H23N3O2S — CID 97318805

IUPAC1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-[3-[(S)-methylsulfinyl]propyl]urea
SMILESCc1cccc2c(CCNC(=O)NCCC[S@](C)=O)c[nH]c12
InChIInChI=1S/C16H23N3O2S/c1-12-5-3-6-14-13(11-19-15(12)14)7-9-18-16(20)17-8-4-10-22(2)21/h3,5-6,11,19H,4,7-10H2,1-2H3,(H2,17,18,20)/t22-/m0/s1
InChIKeyFZMBRTAPDUWSNU-QFIPXVFZSA-N
MW321.45 g/mol
LogP2.09
Rot. Bonds7

About 1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-[3-[(S)-methylsulfinyl]propyl]urea

1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-[3-[(S)-methylsulfinyl]propyl]urea (PubChem CID 97318805) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-[3-[(S)-methylsulfinyl]propyl]urea.

Molecular Properties

Compound Name1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-[3-[(S)-methylsulfinyl]propyl]urea
PubChem CID97318805
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-[3-[(S)-methylsulfinyl]propyl]urea
SMILESCc1cccc2c(CCNC(=O)NCCC[S@](C)=O)c[nH]c12
InChIInChI=1S/C16H23N3O2S/c1-12-5-3-6-14-13(11-19-15(12)14)7-9-18-16(20)17-8-4-10-22(2)21/h3,5-6,11,19H,4,7-10H2,1-2H3,(H2,17,18,20)/t22-/m0/s1
InChIKeyFZMBRTAPDUWSNU-QFIPXVFZSA-N
XLogP2.09
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-hydroxypropyl)-3-[2-(7-methyl-1H-indol-3-yl)ethyl]urea
CID 111507161
4-[2-(7-methyl-1H-indol-3-yl)ethylcarbamoylamino]butanoic acid
CID 122003467
1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-(7-methyl-1H-indol-3-yl)ethyl]urea
CID 111506685
(2S)-2-amino-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-phenylpropanamide;hydrochloride
CID 119322305
4-(7-methyl-1H-indol-3-yl)butan-2-one
CID 28806455
7-amino-N-[2-(7-methyl-1H-indol-3-yl)ethyl]heptanamide;hydrochloride
CID 119781315
5-[2-(7-methyl-1H-indol-3-yl)ethylcarbamoyl]furan-2-carboxylic acid
CID 167925600
3-amino-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-phenylpropanamide
CID 119951412
2-methyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]aniline
CID 143759207
1-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-propylguanidine;hydroiodide
CID 111808945
N-[2-(7-methyl-1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide
CID 119322310
2-(7-methyl-1H-indol-3-yl)ethanamine;oxalic acid
CID 24802312

Frequently Asked Questions

What is the IUPAC name of 1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-[3-[(S)-methylsulfinyl]propyl]urea?
The IUPAC name of 1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-[3-[(S)-methylsulfinyl]propyl]urea (CID 97318805) is 1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-[3-[(S)-methylsulfinyl]propyl]urea.
What is the SMILES notation for 1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-[3-[(S)-methylsulfinyl]propyl]urea?
The canonical SMILES for 1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-[3-[(S)-methylsulfinyl]propyl]urea is Cc1cccc2c(CCNC(=O)NCCC[S@](C)=O)c[nH]c12.
What is the InChIKey of 1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-[3-[(S)-methylsulfinyl]propyl]urea?
The InChIKey is FZMBRTAPDUWSNU-QFIPXVFZSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-12-5-3-6-14-13(11-19-15(12)14)7-9-18-16(20)17-8-4-10-22(2)21/h3,5-6,11,19H,4,7-10H2,1-2H3,(H2,17,18,20)/t22-/m0/s1.
What are the key properties of 1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-[3-[(S)-methylsulfinyl]propyl]urea?
1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-[3-[(S)-methylsulfinyl]propyl]urea has a molecular weight of 321.45 g/mol, XLogP of 2.09, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-[3-[(S)-methylsulfinyl]propyl]urea is sourced from PubChem (CID 97318805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).