N-[4-[5-(4-chlorophenoxy)pentoxy]indole-1-carbothioyl]benzamide

C27H25ClN2O3S — CID 45269042

IUPACN-[4-[5-(4-chlorophenoxy)pentoxy]indole-1-carbothioyl]benzamide
SMILESO=C(NC(=S)n1ccc2c(OCCCCCOc3ccc(Cl)cc3)cccc21)c1ccccc1
InChIInChI=1S/C27H25ClN2O3S/c28-21-12-14-22(15-13-21)32-18-5-2-6-19-33-25-11-7-10-24-23(25)16-17-30(24)27(34)29-26(31)20-8-3-1-4-9-20/h1,3-4,7-17H,2,5-6,18-19H2,(H,29,31,34)
InChIKeyXJSZXELHJAQPQZ-UHFFFAOYSA-N
MW493.03 g/mol
LogP6.49
Rot. Bonds9

About N-[4-[5-(4-chlorophenoxy)pentoxy]indole-1-carbothioyl]benzamide

N-[4-[5-(4-chlorophenoxy)pentoxy]indole-1-carbothioyl]benzamide (PubChem CID 45269042) has the molecular formula C27H25ClN2O3S and a molecular weight of 493.03 g/mol. Its IUPAC name is N-[4-[5-(4-chlorophenoxy)pentoxy]indole-1-carbothioyl]benzamide.

Molecular Properties

Compound NameN-[4-[5-(4-chlorophenoxy)pentoxy]indole-1-carbothioyl]benzamide
PubChem CID45269042
Molecular FormulaC27H25ClN2O3S
Molecular Weight493.03 g/mol
Exact Mass492.13
IUPAC NameN-[4-[5-(4-chlorophenoxy)pentoxy]indole-1-carbothioyl]benzamide
SMILESO=C(NC(=S)n1ccc2c(OCCCCCOc3ccc(Cl)cc3)cccc21)c1ccccc1
InChIInChI=1S/C27H25ClN2O3S/c28-21-12-14-22(15-13-21)32-18-5-2-6-19-33-25-11-7-10-24-23(25)16-17-30(24)27(34)29-26(31)20-8-3-1-4-9-20/h1,3-4,7-17H,2,5-6,18-19H2,(H,29,31,34)
InChIKeyXJSZXELHJAQPQZ-UHFFFAOYSA-N
XLogP6.49
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.03
LogP ≤ 56.49
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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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(4-chlorophenoxy)pentoxy]indole-1-carbothioyl]benzamide?
The IUPAC name of N-[4-[5-(4-chlorophenoxy)pentoxy]indole-1-carbothioyl]benzamide (CID 45269042) is N-[4-[5-(4-chlorophenoxy)pentoxy]indole-1-carbothioyl]benzamide.
What is the SMILES notation for N-[4-[5-(4-chlorophenoxy)pentoxy]indole-1-carbothioyl]benzamide?
The canonical SMILES for N-[4-[5-(4-chlorophenoxy)pentoxy]indole-1-carbothioyl]benzamide is O=C(NC(=S)n1ccc2c(OCCCCCOc3ccc(Cl)cc3)cccc21)c1ccccc1.
What is the InChIKey of N-[4-[5-(4-chlorophenoxy)pentoxy]indole-1-carbothioyl]benzamide?
The InChIKey is XJSZXELHJAQPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O3S/c28-21-12-14-22(15-13-21)32-18-5-2-6-19-33-25-11-7-10-24-23(25)16-17-30(24)27(34)29-26(31)20-8-3-1-4-9-20/h1,3-4,7-17H,2,5-6,18-19H2,(H,29,31,34).
What are the key properties of N-[4-[5-(4-chlorophenoxy)pentoxy]indole-1-carbothioyl]benzamide?
N-[4-[5-(4-chlorophenoxy)pentoxy]indole-1-carbothioyl]benzamide has a molecular weight of 493.03 g/mol, XLogP of 6.49, 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]indole-1-carbothioyl]benzamide is sourced from PubChem (CID 45269042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).