1-[(3-hydroxythiolan-3-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]urea

C17H23N3O2S — CID 111618840

IUPAC1-[(3-hydroxythiolan-3-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]urea
SMILESO=C(NCCCc1c[nH]c2ccccc12)NCC1(O)CCSC1
InChIInChI=1S/C17H23N3O2S/c21-16(20-11-17(22)7-9-23-12-17)18-8-3-4-13-10-19-15-6-2-1-5-14(13)15/h1-2,5-6,10,19,22H,3-4,7-9,11-12H2,(H2,18,20,21)
InChIKeyNEDKQUHPNRHGRK-UHFFFAOYSA-N
MW333.46 g/mol
LogP2.27
Rot. Bonds6

About 1-[(3-hydroxythiolan-3-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]urea

1-[(3-hydroxythiolan-3-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]urea (PubChem CID 111618840) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 1-[(3-hydroxythiolan-3-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]urea.

Molecular Properties

Compound Name1-[(3-hydroxythiolan-3-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]urea
PubChem CID111618840
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name1-[(3-hydroxythiolan-3-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]urea
SMILESO=C(NCCCc1c[nH]c2ccccc12)NCC1(O)CCSC1
InChIInChI=1S/C17H23N3O2S/c21-16(20-11-17(22)7-9-23-12-17)18-8-3-4-13-10-19-15-6-2-1-5-14(13)15/h1-2,5-6,10,19,22H,3-4,7-9,11-12H2,(H2,18,20,21)
InChIKeyNEDKQUHPNRHGRK-UHFFFAOYSA-N
XLogP2.27
TPSA77.15 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(3-hydroxythiolan-3-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]urea with MolForge

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Related Compounds

1-amino-N-[3-(1H-indol-3-yl)propyl]cyclopropane-1-carboxamide
CID 119778812
1-(3-hydroxypropyl)-3-[3-(1H-indol-3-yl)propyl]urea
CID 111108819
1-amino-N-[3-(1H-indol-3-yl)propyl]cyclopentane-1-carboxamide
CID 119320799
N-[(3-hydroxythiolan-3-yl)methyl]-3-(5-methyl-1H-indol-3-yl)propanamide
CID 111596973
3-amino-N-[3-(1H-indol-3-yl)propyl]propanamide
CID 119320787
1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]urea
CID 113214463
1-(2-hydroxyethyl)-3-[2-(1H-indol-3-yl)ethyl]urea
CID 110894130
1-(4-hydroxy-2,2-dimethylpentyl)-3-[3-(1H-indol-3-yl)propyl]urea
CID 111506107
2-(1,4-dithian-2-yl)-N-[3-(1H-indol-3-yl)propyl]acetamide
CID 122157607
4-(1H-indol-3-yl)butanamide
CID 588715
N-[4-(1H-indol-3-yl)butyl]acetamide
CID 132534601
1-(2-hydroxy-1-phenylethyl)-3-[3-(1H-indol-3-yl)propyl]urea
CID 111108824

Frequently Asked Questions

What is the IUPAC name of 1-[(3-hydroxythiolan-3-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]urea?
The IUPAC name of 1-[(3-hydroxythiolan-3-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]urea (CID 111618840) is 1-[(3-hydroxythiolan-3-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]urea.
What is the SMILES notation for 1-[(3-hydroxythiolan-3-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]urea?
The canonical SMILES for 1-[(3-hydroxythiolan-3-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]urea is O=C(NCCCc1c[nH]c2ccccc12)NCC1(O)CCSC1.
What is the InChIKey of 1-[(3-hydroxythiolan-3-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]urea?
The InChIKey is NEDKQUHPNRHGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c21-16(20-11-17(22)7-9-23-12-17)18-8-3-4-13-10-19-15-6-2-1-5-14(13)15/h1-2,5-6,10,19,22H,3-4,7-9,11-12H2,(H2,18,20,21).
What are the key properties of 1-[(3-hydroxythiolan-3-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]urea?
1-[(3-hydroxythiolan-3-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]urea has a molecular weight of 333.46 g/mol, XLogP of 2.27, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-hydroxythiolan-3-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]urea is sourced from PubChem (CID 111618840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).