1-[4-(3-benzyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-3-cyclopentylthiourea

C26H28N4OS — CID 160873071

IUPAC1-[4-(3-benzyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-3-cyclopentylthiourea
SMILESO=C1CCCc2[nH]c(-c3ccnc(NC(=S)NC4CCCC4)c3)c(Cc3ccccc3)c21
InChIInChI=1S/C26H28N4OS/c31-22-12-6-11-21-24(22)20(15-17-7-2-1-3-8-17)25(29-21)18-13-14-27-23(16-18)30-26(32)28-19-9-4-5-10-19/h1-3,7-8,13-14,16,19,29H,4-6,9-12,15H2,(H2,27,28,30,32)
InChIKeySMAAAZDVRHZIDN-UHFFFAOYSA-N
MW444.60 g/mol
LogP5.42
Rot. Bonds5

About 1-[4-(3-benzyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-3-cyclopentylthiourea

1-[4-(3-benzyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-3-cyclopentylthiourea (PubChem CID 160873071) has the molecular formula C26H28N4OS and a molecular weight of 444.60 g/mol. Its IUPAC name is 1-[4-(3-benzyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-3-cyclopentylthiourea.

Molecular Properties

Compound Name1-[4-(3-benzyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-3-cyclopentylthiourea
PubChem CID160873071
Molecular FormulaC26H28N4OS
Molecular Weight444.60 g/mol
Exact Mass444.20
IUPAC Name1-[4-(3-benzyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-3-cyclopentylthiourea
SMILESO=C1CCCc2[nH]c(-c3ccnc(NC(=S)NC4CCCC4)c3)c(Cc3ccccc3)c21
InChIInChI=1S/C26H28N4OS/c31-22-12-6-11-21-24(22)20(15-17-7-2-1-3-8-17)25(29-21)18-13-14-27-23(16-18)30-26(32)28-19-9-4-5-10-19/h1-3,7-8,13-14,16,19,29H,4-6,9-12,15H2,(H2,27,28,30,32)
InChIKeySMAAAZDVRHZIDN-UHFFFAOYSA-N
XLogP5.42
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-(3-benzyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-3-cyclopentylthiourea with MolForge

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Related Compounds

1-[4-(3-benzyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-3-cyclopropylurea
CID 149198875
1-[4-(3-benzyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-3-pyridin-4-ylurea
CID 157400264
N-[4-(3-benzyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2H-pyrrole-3-carboxamide
CID 159970460
N-[4-(3-benzyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2H-triazole-4-carboxamide
CID 158370591
N-[4-(3-benzyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-(2-methylpyrazol-3-yl)acetamide
CID 161137170
N-[4-(3-benzyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-(furan-2-ylmethoxy)acetamide
CID 162012236
1-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-3-cyclopropylurea
CID 118607242
N-[4-(3-benzyl-6-formyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]acetamide
CID 159115979
cis-(1S,2S)-N-[4-[3-benzyl-6-(cyclopropanecarbonyl)-4-oxo-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide
CID 159746949
N-[4-[3-benzyl-6-(dimethylsulfamoyl)-4-oxo-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridinyl]acetamide
CID 161145489
N-[4-[(4aR,5aR)-3-benzyl-4-oxo-4a,5,5a,6-tetrahydro-1H-cyclopropa[f]indol-2-yl]-2-pyridinyl]acetamide
CID 148512859
N-[4-[6-(azidomethyl)-3-benzyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]acetamide
CID 157254831

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-benzyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-3-cyclopentylthiourea?
The IUPAC name of 1-[4-(3-benzyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-3-cyclopentylthiourea (CID 160873071) is 1-[4-(3-benzyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-3-cyclopentylthiourea.
What is the SMILES notation for 1-[4-(3-benzyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-3-cyclopentylthiourea?
The canonical SMILES for 1-[4-(3-benzyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-3-cyclopentylthiourea is O=C1CCCc2[nH]c(-c3ccnc(NC(=S)NC4CCCC4)c3)c(Cc3ccccc3)c21.
What is the InChIKey of 1-[4-(3-benzyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-3-cyclopentylthiourea?
The InChIKey is SMAAAZDVRHZIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4OS/c31-22-12-6-11-21-24(22)20(15-17-7-2-1-3-8-17)25(29-21)18-13-14-27-23(16-18)30-26(32)28-19-9-4-5-10-19/h1-3,7-8,13-14,16,19,29H,4-6,9-12,15H2,(H2,27,28,30,32).
What are the key properties of 1-[4-(3-benzyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-3-cyclopentylthiourea?
1-[4-(3-benzyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-3-cyclopentylthiourea has a molecular weight of 444.60 g/mol, XLogP of 5.42, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-benzyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-3-cyclopentylthiourea is sourced from PubChem (CID 160873071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).