3-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-1,1-diphenylthiourea

C29H28N4S — CID 57305851

IUPAC3-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-1,1-diphenylthiourea
SMILESS=C(Nc1ccc2[nH]cc(C3=CCN4CCCC4C3)c2c1)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H28N4S/c34-29(33(23-8-3-1-4-9-23)24-10-5-2-6-11-24)31-22-13-14-28-26(19-22)27(20-30-28)21-15-17-32-16-7-12-25(32)18-21/h1-6,8-11,13-15,19-20,25,30H,7,12,16-18H2,(H,31,34)
InChIKeyXXZFLFJETIKNEN-UHFFFAOYSA-N
MW464.64 g/mol
LogP6.95
Rot. Bonds4

About 3-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-1,1-diphenylthiourea

3-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-1,1-diphenylthiourea (PubChem CID 57305851) has the molecular formula C29H28N4S and a molecular weight of 464.64 g/mol. Its IUPAC name is 3-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-1,1-diphenylthiourea.

Molecular Properties

Compound Name3-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-1,1-diphenylthiourea
PubChem CID57305851
Molecular FormulaC29H28N4S
Molecular Weight464.64 g/mol
Exact Mass464.20
IUPAC Name3-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-1,1-diphenylthiourea
SMILESS=C(Nc1ccc2[nH]cc(C3=CCN4CCCC4C3)c2c1)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H28N4S/c34-29(33(23-8-3-1-4-9-23)24-10-5-2-6-11-24)31-22-13-14-28-26(19-22)27(20-30-28)21-15-17-32-16-7-12-25(32)18-21/h1-6,8-11,13-15,19-20,25,30H,7,12,16-18H2,(H,31,34)
InChIKeyXXZFLFJETIKNEN-UHFFFAOYSA-N
XLogP6.95
TPSA34.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.64
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-1-butyl-1-phenylurea
CID 54394024
1-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-3-(2,4-diiodophenyl)thiourea
CID 54427163
N-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-4-fluorobenzamide
CID 15389763
[3-[(8aR)-1,2,3,5,8,8a-hexahydroindolizin-7-yl]-1H-indol-5-yl]-phenylmethanone
CID 20585154
N-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-4-ethoxybutanamide
CID 54246048
N-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1H-indol-5-yl]-2-butan-2-ylsulfonylbenzamide
CID 67570935
1-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(4-bromo-3-chlorophenyl)urea
CID 67570700
3-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-1,1-dipropylurea
CID 67570374
1-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-1,3-diphenylurea
CID 67669036
ethane;3-[1-(4-methyl-4-phenylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indol-5-ol
CID 142894041
5-[(8aR)-1,2,3,5,8,8a-hexahydroindolizin-7-yl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole
CID 15546220
3-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-1-butyl-1-propylurea
CID 67570741

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-1,1-diphenylthiourea?
The IUPAC name of 3-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-1,1-diphenylthiourea (CID 57305851) is 3-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-1,1-diphenylthiourea.
What is the SMILES notation for 3-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-1,1-diphenylthiourea?
The canonical SMILES for 3-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-1,1-diphenylthiourea is S=C(Nc1ccc2[nH]cc(C3=CCN4CCCC4C3)c2c1)N(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-1,1-diphenylthiourea?
The InChIKey is XXZFLFJETIKNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4S/c34-29(33(23-8-3-1-4-9-23)24-10-5-2-6-11-24)31-22-13-14-28-26(19-22)27(20-30-28)21-15-17-32-16-7-12-25(32)18-21/h1-6,8-11,13-15,19-20,25,30H,7,12,16-18H2,(H,31,34).
What are the key properties of 3-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-1,1-diphenylthiourea?
3-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-1,1-diphenylthiourea has a molecular weight of 464.64 g/mol, XLogP of 6.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-1,1-diphenylthiourea is sourced from PubChem (CID 57305851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).