N-[3-[5-chloro-2-[2-(1H-indol-3-yl)ethylcarbamothioylamino]phenyl]propyl]benzamide

C27H27ClN4OS — CID 178037101

IUPACN-[3-[5-chloro-2-[2-(1H-indol-3-yl)ethylcarbamothioylamino]phenyl]propyl]benzamide
SMILESO=C(NCCCc1cc(Cl)ccc1NC(=S)NCCc1c[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C27H27ClN4OS/c28-22-12-13-24(20(17-22)9-6-15-29-26(33)19-7-2-1-3-8-19)32-27(34)30-16-14-21-18-31-25-11-5-4-10-23(21)25/h1-5,7-8,10-13,17-18,31H,6,9,14-16H2,(H,29,33)(H2,30,32,34)
InChIKeyWUMCDNJMBDDFNJ-UHFFFAOYSA-N
MW491.06 g/mol
LogP5.71
Rot. Bonds9

About N-[3-[5-chloro-2-[2-(1H-indol-3-yl)ethylcarbamothioylamino]phenyl]propyl]benzamide

N-[3-[5-chloro-2-[2-(1H-indol-3-yl)ethylcarbamothioylamino]phenyl]propyl]benzamide (PubChem CID 178037101) has the molecular formula C27H27ClN4OS and a molecular weight of 491.06 g/mol. Its IUPAC name is N-[3-[5-chloro-2-[2-(1H-indol-3-yl)ethylcarbamothioylamino]phenyl]propyl]benzamide.

Molecular Properties

Compound NameN-[3-[5-chloro-2-[2-(1H-indol-3-yl)ethylcarbamothioylamino]phenyl]propyl]benzamide
PubChem CID178037101
Molecular FormulaC27H27ClN4OS
Molecular Weight491.06 g/mol
Exact Mass490.16
IUPAC NameN-[3-[5-chloro-2-[2-(1H-indol-3-yl)ethylcarbamothioylamino]phenyl]propyl]benzamide
SMILESO=C(NCCCc1cc(Cl)ccc1NC(=S)NCCc1c[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C27H27ClN4OS/c28-22-12-13-24(20(17-22)9-6-15-29-26(33)19-7-2-1-3-8-19)32-27(34)30-16-14-21-18-31-25-11-5-4-10-23(21)25/h1-5,7-8,10-13,17-18,31H,6,9,14-16H2,(H,29,33)(H2,30,32,34)
InChIKeyWUMCDNJMBDDFNJ-UHFFFAOYSA-N
XLogP5.71
TPSA68.95 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.06
LogP ≤ 55.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[3-[5-chloro-2-[2-(1H-indol-3-yl)ethylcarbamothioylamino]phenyl]propyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 787235
1-N,4-N-bis[2-(1H-indol-3-yl)ethyl]benzene-1,4-dicarboxamide
CID 42988811
N-butyl-2-[2-[2-(1H-indol-3-yl)ethylcarbamothioylamino]-5-methylphenyl]acetamide
CID 178037112
N-[6-[2-(1H-indol-3-yl)ethylamino]-6-oxohexyl]benzamide
CID 4144351
4-benzyl-N-[2-(5-chloro-1H-indol-3-yl)ethyl]benzamide
CID 67974521
4-chloro-N-[3-[2-(1H-indol-3-yl)ethylamino]-3-oxopropyl]benzamide
CID 26710991
N-[3-(5-hydroxy-1H-indol-3-yl)propyl]benzamide
CID 18360710
1-[2-(2,4-dichlorophenyl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]urea
CID 108989626
1-(3-chloro-2-methylphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea
CID 702579
N-[(2-butyl-4-chlorophenyl)carbamothioyl]benzamide
CID 21314057
1-N-[2-(1H-indol-3-yl)ethyl]-4-N-prop-2-enylbenzene-1,4-dicarboxamide
CID 109043503
N-[3-(1H-indol-3-yl)propyl]pyrimidine-5-carboxamide
CID 167952935

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-[2-(1H-indol-3-yl)ethylcarbamothioylamino]phenyl]propyl]benzamide?
The IUPAC name of N-[3-[5-chloro-2-[2-(1H-indol-3-yl)ethylcarbamothioylamino]phenyl]propyl]benzamide (CID 178037101) is N-[3-[5-chloro-2-[2-(1H-indol-3-yl)ethylcarbamothioylamino]phenyl]propyl]benzamide.
What is the SMILES notation for N-[3-[5-chloro-2-[2-(1H-indol-3-yl)ethylcarbamothioylamino]phenyl]propyl]benzamide?
The canonical SMILES for N-[3-[5-chloro-2-[2-(1H-indol-3-yl)ethylcarbamothioylamino]phenyl]propyl]benzamide is O=C(NCCCc1cc(Cl)ccc1NC(=S)NCCc1c[nH]c2ccccc12)c1ccccc1.
What is the InChIKey of N-[3-[5-chloro-2-[2-(1H-indol-3-yl)ethylcarbamothioylamino]phenyl]propyl]benzamide?
The InChIKey is WUMCDNJMBDDFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4OS/c28-22-12-13-24(20(17-22)9-6-15-29-26(33)19-7-2-1-3-8-19)32-27(34)30-16-14-21-18-31-25-11-5-4-10-23(21)25/h1-5,7-8,10-13,17-18,31H,6,9,14-16H2,(H,29,33)(H2,30,32,34).
What are the key properties of N-[3-[5-chloro-2-[2-(1H-indol-3-yl)ethylcarbamothioylamino]phenyl]propyl]benzamide?
N-[3-[5-chloro-2-[2-(1H-indol-3-yl)ethylcarbamothioylamino]phenyl]propyl]benzamide has a molecular weight of 491.06 g/mol, XLogP of 5.71, 9 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-chloro-2-[2-(1H-indol-3-yl)ethylcarbamothioylamino]phenyl]propyl]benzamide is sourced from PubChem (CID 178037101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).