N-[4-[5-(4-chlorophenoxy)pentoxy]-2,3-dihydroindole-1-carbothioyl]pyridine-3-carboxamide

C26H26ClN3O3S — CID 25096837

IUPACN-[4-[5-(4-chlorophenoxy)pentoxy]-2,3-dihydroindole-1-carbothioyl]pyridine-3-carboxamide
SMILESO=C(NC(=S)N1CCc2c(OCCCCCOc3ccc(Cl)cc3)cccc21)c1cccnc1
InChIInChI=1S/C26H26ClN3O3S/c27-20-9-11-21(12-10-20)32-16-2-1-3-17-33-24-8-4-7-23-22(24)13-15-30(23)26(34)29-25(31)19-6-5-14-28-18-19/h4-12,14,18H,1-3,13,15-17H2,(H,29,31,34)
InChIKeyATVUYPQMFKSGPJ-UHFFFAOYSA-N
MW496.03 g/mol
LogP5.44
Rot. Bonds9

About N-[4-[5-(4-chlorophenoxy)pentoxy]-2,3-dihydroindole-1-carbothioyl]pyridine-3-carboxamide

N-[4-[5-(4-chlorophenoxy)pentoxy]-2,3-dihydroindole-1-carbothioyl]pyridine-3-carboxamide (PubChem CID 25096837) has the molecular formula C26H26ClN3O3S and a molecular weight of 496.03 g/mol. Its IUPAC name is N-[4-[5-(4-chlorophenoxy)pentoxy]-2,3-dihydroindole-1-carbothioyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[5-(4-chlorophenoxy)pentoxy]-2,3-dihydroindole-1-carbothioyl]pyridine-3-carboxamide
PubChem CID25096837
Molecular FormulaC26H26ClN3O3S
Molecular Weight496.03 g/mol
Exact Mass495.14
IUPAC NameN-[4-[5-(4-chlorophenoxy)pentoxy]-2,3-dihydroindole-1-carbothioyl]pyridine-3-carboxamide
SMILESO=C(NC(=S)N1CCc2c(OCCCCCOc3ccc(Cl)cc3)cccc21)c1cccnc1
InChIInChI=1S/C26H26ClN3O3S/c27-20-9-11-21(12-10-20)32-16-2-1-3-17-33-24-8-4-7-23-22(24)13-15-30(23)26(34)29-25(31)19-6-5-14-28-18-19/h4-12,14,18H,1-3,13,15-17H2,(H,29,31,34)
InChIKeyATVUYPQMFKSGPJ-UHFFFAOYSA-N
XLogP5.44
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.03
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 44434233
CID 44434233
CID 45269042
CID 45269042
CID 45270687
CID 45270687
CID 45269041
CID 45269041
CID 76309189
CID 76309189
CID 127042365
CID 127042365
CID 59700811
CID 59700811
CID 141543648
CID 141543648
CID 20866903
CID 20866903
CID 22582094
CID 22582094
CID 11604442
CID 11604442
CID 21041793
CID 21041793

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(4-chlorophenoxy)pentoxy]-2,3-dihydroindole-1-carbothioyl]pyridine-3-carboxamide?
The IUPAC name of N-[4-[5-(4-chlorophenoxy)pentoxy]-2,3-dihydroindole-1-carbothioyl]pyridine-3-carboxamide (CID 25096837) is N-[4-[5-(4-chlorophenoxy)pentoxy]-2,3-dihydroindole-1-carbothioyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[5-(4-chlorophenoxy)pentoxy]-2,3-dihydroindole-1-carbothioyl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-[5-(4-chlorophenoxy)pentoxy]-2,3-dihydroindole-1-carbothioyl]pyridine-3-carboxamide is O=C(NC(=S)N1CCc2c(OCCCCCOc3ccc(Cl)cc3)cccc21)c1cccnc1.
What is the InChIKey of N-[4-[5-(4-chlorophenoxy)pentoxy]-2,3-dihydroindole-1-carbothioyl]pyridine-3-carboxamide?
The InChIKey is ATVUYPQMFKSGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O3S/c27-20-9-11-21(12-10-20)32-16-2-1-3-17-33-24-8-4-7-23-22(24)13-15-30(23)26(34)29-25(31)19-6-5-14-28-18-19/h4-12,14,18H,1-3,13,15-17H2,(H,29,31,34).
What are the key properties of N-[4-[5-(4-chlorophenoxy)pentoxy]-2,3-dihydroindole-1-carbothioyl]pyridine-3-carboxamide?
N-[4-[5-(4-chlorophenoxy)pentoxy]-2,3-dihydroindole-1-carbothioyl]pyridine-3-carboxamide has a molecular weight of 496.03 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(4-chlorophenoxy)pentoxy]-2,3-dihydroindole-1-carbothioyl]pyridine-3-carboxamide is sourced from PubChem (CID 25096837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).