N-[2-(1H-indol-3-yl)ethyl]-N-[(1S,2S)-2-[2-(1H-indol-3-yl)ethyl-(4-methylphenyl)sulfonylamino]-3,4-dimethylidenecyclobutyl]-4-methylbenzenesulfonamide

C40H40N4O4S2 — CID 134960247

IUPACN-[2-(1H-indol-3-yl)ethyl]-N-[(1S,2S)-2-[2-(1H-indol-3-yl)ethyl-(4-methylphenyl)sulfonylamino]-3,4-dimethylidenecyclobutyl]-4-methylbenzenesulfonamide
SMILESC=C1C(=C)[C@H](N(CCc2c[nH]c3ccccc23)S(=O)(=O)c2ccc(C)cc2)[C@H]1N(CCc1c[nH]c2ccccc12)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C40H40N4O4S2/c1-27-13-17-33(18-14-27)49(45,46)43(23-21-31-25-41-37-11-7-5-9-35(31)37)39-29(3)30(4)40(39)44(50(47,48)34-19-15-28(2)16-20-34)24-22-32-26-42-38-12-8-6-10-36(32)38/h5-20,25-26,39-42H,3-4,21-24H2,1-2H3/t39-,40-/m0/s1
InChIKeyZBRWGDREQWFVIR-ZAQUEYBZSA-N
MW704.92 g/mol
LogP7.30
Rot. Bonds12

About N-[2-(1H-indol-3-yl)ethyl]-N-[(1S,2S)-2-[2-(1H-indol-3-yl)ethyl-(4-methylphenyl)sulfonylamino]-3,4-dimethylidenecyclobutyl]-4-methylbenzenesulfonamide

N-[2-(1H-indol-3-yl)ethyl]-N-[(1S,2S)-2-[2-(1H-indol-3-yl)ethyl-(4-methylphenyl)sulfonylamino]-3,4-dimethylidenecyclobutyl]-4-methylbenzenesulfonamide (PubChem CID 134960247) has the molecular formula C40H40N4O4S2 and a molecular weight of 704.92 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)ethyl]-N-[(1S,2S)-2-[2-(1H-indol-3-yl)ethyl-(4-methylphenyl)sulfonylamino]-3,4-dimethylidenecyclobutyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)ethyl]-N-[(1S,2S)-2-[2-(1H-indol-3-yl)ethyl-(4-methylphenyl)sulfonylamino]-3,4-dimethylidenecyclobutyl]-4-methylbenzenesulfonamide
PubChem CID134960247
Molecular FormulaC40H40N4O4S2
Molecular Weight704.92 g/mol
Exact Mass704.25
IUPAC NameN-[2-(1H-indol-3-yl)ethyl]-N-[(1S,2S)-2-[2-(1H-indol-3-yl)ethyl-(4-methylphenyl)sulfonylamino]-3,4-dimethylidenecyclobutyl]-4-methylbenzenesulfonamide
SMILESC=C1C(=C)[C@H](N(CCc2c[nH]c3ccccc23)S(=O)(=O)c2ccc(C)cc2)[C@H]1N(CCc1c[nH]c2ccccc12)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C40H40N4O4S2/c1-27-13-17-33(18-14-27)49(45,46)43(23-21-31-25-41-37-11-7-5-9-35(31)37)39-29(3)30(4)40(39)44(50(47,48)34-19-15-28(2)16-20-34)24-22-32-26-42-38-12-8-6-10-36(32)38/h5-20,25-26,39-42H,3-4,21-24H2,1-2H3/t39-,40-/m0/s1
InChIKeyZBRWGDREQWFVIR-ZAQUEYBZSA-N
XLogP7.30
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.92
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[2-(1H-indol-3-yl)ethyl]-N-[(1S,2S)-2-[2-(1H-indol-3-yl)ethyl-(4-methylphenyl)sulfonylamino]-3,4-dimethylidenecyclobutyl]-4-methylbenzenesulfonamide 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 N-[2-(1H-indol-3-yl)ethyl]-N-[(1S,2S)-2-[2-(1H-indol-3-yl)ethyl-(4-methylphenyl)sulfonylamino]-3,4-dimethylidenecyclobutyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-N-[(1S,2S)-2-[2-(1H-indol-3-yl)ethyl-(4-methylphenyl)sulfonylamino]-3,4-dimethylidenecyclobutyl]-4-methylbenzenesulfonamide (CID 134960247) is N-[2-(1H-indol-3-yl)ethyl]-N-[(1S,2S)-2-[2-(1H-indol-3-yl)ethyl-(4-methylphenyl)sulfonylamino]-3,4-dimethylidenecyclobutyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(1H-indol-3-yl)ethyl]-N-[(1S,2S)-2-[2-(1H-indol-3-yl)ethyl-(4-methylphenyl)sulfonylamino]-3,4-dimethylidenecyclobutyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(1H-indol-3-yl)ethyl]-N-[(1S,2S)-2-[2-(1H-indol-3-yl)ethyl-(4-methylphenyl)sulfonylamino]-3,4-dimethylidenecyclobutyl]-4-methylbenzenesulfonamide is C=C1C(=C)[C@H](N(CCc2c[nH]c3ccccc23)S(=O)(=O)c2ccc(C)cc2)[C@H]1N(CCc1c[nH]c2ccccc12)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[2-(1H-indol-3-yl)ethyl]-N-[(1S,2S)-2-[2-(1H-indol-3-yl)ethyl-(4-methylphenyl)sulfonylamino]-3,4-dimethylidenecyclobutyl]-4-methylbenzenesulfonamide?
The InChIKey is ZBRWGDREQWFVIR-ZAQUEYBZSA-N. The full InChI is InChI=1S/C40H40N4O4S2/c1-27-13-17-33(18-14-27)49(45,46)43(23-21-31-25-41-37-11-7-5-9-35(31)37)39-29(3)30(4)40(39)44(50(47,48)34-19-15-28(2)16-20-34)24-22-32-26-42-38-12-8-6-10-36(32)38/h5-20,25-26,39-42H,3-4,21-24H2,1-2H3/t39-,40-/m0/s1.
What are the key properties of N-[2-(1H-indol-3-yl)ethyl]-N-[(1S,2S)-2-[2-(1H-indol-3-yl)ethyl-(4-methylphenyl)sulfonylamino]-3,4-dimethylidenecyclobutyl]-4-methylbenzenesulfonamide?
N-[2-(1H-indol-3-yl)ethyl]-N-[(1S,2S)-2-[2-(1H-indol-3-yl)ethyl-(4-methylphenyl)sulfonylamino]-3,4-dimethylidenecyclobutyl]-4-methylbenzenesulfonamide has a molecular weight of 704.92 g/mol, XLogP of 7.30, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)ethyl]-N-[(1S,2S)-2-[2-(1H-indol-3-yl)ethyl-(4-methylphenyl)sulfonylamino]-3,4-dimethylidenecyclobutyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 134960247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).