3-[5-[(2,4-dichlorophenyl)methyl]-6,7,8,9,10,11-hexahydrocycloocta[b]indol-4-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylpropanamide

C28H26Cl4N2O3S2 — CID 150345219

IUPAC3-[5-[(2,4-dichlorophenyl)methyl]-6,7,8,9,10,11-hexahydrocycloocta[b]indol-4-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylpropanamide
SMILESO=C(CCc1cccc2c3c(n(Cc4ccc(Cl)cc4Cl)c12)CCCCCC3)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIInChI=1S/C28H26Cl4N2O3S2/c29-19-12-10-18(22(30)14-19)16-34-24-9-4-2-1-3-7-20(24)21-8-5-6-17(27(21)34)11-13-25(35)33-39(36,37)26-15-23(31)28(32)38-26/h5-6,8,10,12,14-15H,1-4,7,9,11,13,16H2,(H,33,35)
InChIKeyGSOBSJDOLDRKCE-UHFFFAOYSA-N
MW644.47 g/mol
LogP8.46
Rot. Bonds7

About 3-[5-[(2,4-dichlorophenyl)methyl]-6,7,8,9,10,11-hexahydrocycloocta[b]indol-4-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylpropanamide

3-[5-[(2,4-dichlorophenyl)methyl]-6,7,8,9,10,11-hexahydrocycloocta[b]indol-4-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylpropanamide (PubChem CID 150345219) has the molecular formula C28H26Cl4N2O3S2 and a molecular weight of 644.47 g/mol. Its IUPAC name is 3-[5-[(2,4-dichlorophenyl)methyl]-6,7,8,9,10,11-hexahydrocycloocta[b]indol-4-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylpropanamide.

Molecular Properties

Compound Name3-[5-[(2,4-dichlorophenyl)methyl]-6,7,8,9,10,11-hexahydrocycloocta[b]indol-4-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylpropanamide
PubChem CID150345219
Molecular FormulaC28H26Cl4N2O3S2
Molecular Weight644.47 g/mol
Exact Mass642.01
IUPAC Name3-[5-[(2,4-dichlorophenyl)methyl]-6,7,8,9,10,11-hexahydrocycloocta[b]indol-4-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylpropanamide
SMILESO=C(CCc1cccc2c3c(n(Cc4ccc(Cl)cc4Cl)c12)CCCCCC3)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIInChI=1S/C28H26Cl4N2O3S2/c29-19-12-10-18(22(30)14-19)16-34-24-9-4-2-1-3-7-20(24)21-8-5-6-17(27(21)34)11-13-25(35)33-39(36,37)26-15-23(31)28(32)38-26/h5-6,8,10,12,14-15H,1-4,7,9,11,13,16H2,(H,33,35)
InChIKeyGSOBSJDOLDRKCE-UHFFFAOYSA-N
XLogP8.46
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.47
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 3-[5-[(2,4-dichlorophenyl)methyl]-6,7,8,9,10,11-hexahydrocycloocta[b]indol-4-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylpropanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2,4-dichlorophenyl)methyl]-6,7,8,9,10,11-hexahydrocycloocta[b]indol-4-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylpropanamide?
The IUPAC name of 3-[5-[(2,4-dichlorophenyl)methyl]-6,7,8,9,10,11-hexahydrocycloocta[b]indol-4-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylpropanamide (CID 150345219) is 3-[5-[(2,4-dichlorophenyl)methyl]-6,7,8,9,10,11-hexahydrocycloocta[b]indol-4-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylpropanamide.
What is the SMILES notation for 3-[5-[(2,4-dichlorophenyl)methyl]-6,7,8,9,10,11-hexahydrocycloocta[b]indol-4-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylpropanamide?
The canonical SMILES for 3-[5-[(2,4-dichlorophenyl)methyl]-6,7,8,9,10,11-hexahydrocycloocta[b]indol-4-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylpropanamide is O=C(CCc1cccc2c3c(n(Cc4ccc(Cl)cc4Cl)c12)CCCCCC3)NS(=O)(=O)c1cc(Cl)c(Cl)s1.
What is the InChIKey of 3-[5-[(2,4-dichlorophenyl)methyl]-6,7,8,9,10,11-hexahydrocycloocta[b]indol-4-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylpropanamide?
The InChIKey is GSOBSJDOLDRKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl4N2O3S2/c29-19-12-10-18(22(30)14-19)16-34-24-9-4-2-1-3-7-20(24)21-8-5-6-17(27(21)34)11-13-25(35)33-39(36,37)26-15-23(31)28(32)38-26/h5-6,8,10,12,14-15H,1-4,7,9,11,13,16H2,(H,33,35).
What are the key properties of 3-[5-[(2,4-dichlorophenyl)methyl]-6,7,8,9,10,11-hexahydrocycloocta[b]indol-4-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylpropanamide?
3-[5-[(2,4-dichlorophenyl)methyl]-6,7,8,9,10,11-hexahydrocycloocta[b]indol-4-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylpropanamide has a molecular weight of 644.47 g/mol, XLogP of 8.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2,4-dichlorophenyl)methyl]-6,7,8,9,10,11-hexahydrocycloocta[b]indol-4-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylpropanamide is sourced from PubChem (CID 150345219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).