4-amino-3-[3-chloro-6-[3-[[4-[4-(dimethylamino)but-2-enoylamino]benzoyl]amino]anilino]-2-(1H-indol-3-yl)-4-pyridinyl]-N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]benzamide

C58H47Cl2N11O3 — CID 123733742

IUPAC4-amino-3-[3-chloro-6-[3-[[4-[4-(dimethylamino)but-2-enoylamino]benzoyl]amino]anilino]-2-(1H-indol-3-yl)-4-pyridinyl]-N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]benzamide
SMILESCN(C)CC=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(-c4cc(C(=O)Nc5cccc(Nc6ccc(Cl)c(-c7c[nH]c8ccccc78)n6)c5)ccc4N)c(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1
InChIInChI=1S/C58H47Cl2N11O3/c1-71(2)27-9-18-53(72)66-36-22-19-34(20-23-36)57(73)67-39-12-8-11-38(30-39)65-52-31-44(54(60)56(70-52)46-33-63-50-17-6-4-15-42(46)50)43-28-35(21-25-48(43)61)58(74)68-40-13-7-10-37(29-40)64-51-26-24-47(59)55(69-51)45-32-62-49-16-5-3-14-41(45)49/h3-26,28-33,62-63H,27,61H2,1-2H3,(H,64,69)(H,65,70)(H,66,72)(H,67,73)(H,68,74)
InChIKeyLYHIQPWDXWJENX-UHFFFAOYSA-N
MW1016.99 g/mol
LogP13.38
Rot. Bonds15

About 4-amino-3-[3-chloro-6-[3-[[4-[4-(dimethylamino)but-2-enoylamino]benzoyl]amino]anilino]-2-(1H-indol-3-yl)-4-pyridinyl]-N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]benzamide

4-amino-3-[3-chloro-6-[3-[[4-[4-(dimethylamino)but-2-enoylamino]benzoyl]amino]anilino]-2-(1H-indol-3-yl)-4-pyridinyl]-N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]benzamide (PubChem CID 123733742) has the molecular formula C58H47Cl2N11O3 and a molecular weight of 1016.99 g/mol. Its IUPAC name is 4-amino-3-[3-chloro-6-[3-[[4-[4-(dimethylamino)but-2-enoylamino]benzoyl]amino]anilino]-2-(1H-indol-3-yl)-4-pyridinyl]-N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]benzamide.

Molecular Properties

Compound Name4-amino-3-[3-chloro-6-[3-[[4-[4-(dimethylamino)but-2-enoylamino]benzoyl]amino]anilino]-2-(1H-indol-3-yl)-4-pyridinyl]-N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]benzamide
PubChem CID123733742
Molecular FormulaC58H47Cl2N11O3
Molecular Weight1016.99 g/mol
Exact Mass1015.32
IUPAC Name4-amino-3-[3-chloro-6-[3-[[4-[4-(dimethylamino)but-2-enoylamino]benzoyl]amino]anilino]-2-(1H-indol-3-yl)-4-pyridinyl]-N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]benzamide
SMILESCN(C)CC=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(-c4cc(C(=O)Nc5cccc(Nc6ccc(Cl)c(-c7c[nH]c8ccccc78)n6)c5)ccc4N)c(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1
InChIInChI=1S/C58H47Cl2N11O3/c1-71(2)27-9-18-53(72)66-36-22-19-34(20-23-36)57(73)67-39-12-8-11-38(30-39)65-52-31-44(54(60)56(70-52)46-33-63-50-17-6-4-15-42(46)50)43-28-35(21-25-48(43)61)58(74)68-40-13-7-10-37(29-40)64-51-26-24-47(59)55(69-51)45-32-62-49-16-5-3-14-41(45)49/h3-26,28-33,62-63H,27,61H2,1-2H3,(H,64,69)(H,65,70)(H,66,72)(H,67,73)(H,68,74)
InChIKeyLYHIQPWDXWJENX-UHFFFAOYSA-N
XLogP13.38
TPSA197.98 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001016.99
LogP ≤ 513.38
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-amino-3-[3-chloro-6-[3-[[4-[4-(dimethylamino)but-2-enoylamino]benzoyl]amino]anilino]-2-(1H-indol-3-yl)-4-pyridinyl]-N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]benzamide 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 4-amino-3-[3-chloro-6-[3-[[4-[4-(dimethylamino)but-2-enoylamino]benzoyl]amino]anilino]-2-(1H-indol-3-yl)-4-pyridinyl]-N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]benzamide?
The IUPAC name of 4-amino-3-[3-chloro-6-[3-[[4-[4-(dimethylamino)but-2-enoylamino]benzoyl]amino]anilino]-2-(1H-indol-3-yl)-4-pyridinyl]-N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]benzamide (CID 123733742) is 4-amino-3-[3-chloro-6-[3-[[4-[4-(dimethylamino)but-2-enoylamino]benzoyl]amino]anilino]-2-(1H-indol-3-yl)-4-pyridinyl]-N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]benzamide.
What is the SMILES notation for 4-amino-3-[3-chloro-6-[3-[[4-[4-(dimethylamino)but-2-enoylamino]benzoyl]amino]anilino]-2-(1H-indol-3-yl)-4-pyridinyl]-N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]benzamide?
The canonical SMILES for 4-amino-3-[3-chloro-6-[3-[[4-[4-(dimethylamino)but-2-enoylamino]benzoyl]amino]anilino]-2-(1H-indol-3-yl)-4-pyridinyl]-N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]benzamide is CN(C)CC=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(-c4cc(C(=O)Nc5cccc(Nc6ccc(Cl)c(-c7c[nH]c8ccccc78)n6)c5)ccc4N)c(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1.
What is the InChIKey of 4-amino-3-[3-chloro-6-[3-[[4-[4-(dimethylamino)but-2-enoylamino]benzoyl]amino]anilino]-2-(1H-indol-3-yl)-4-pyridinyl]-N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]benzamide?
The InChIKey is LYHIQPWDXWJENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H47Cl2N11O3/c1-71(2)27-9-18-53(72)66-36-22-19-34(20-23-36)57(73)67-39-12-8-11-38(30-39)65-52-31-44(54(60)56(70-52)46-33-63-50-17-6-4-15-42(46)50)43-28-35(21-25-48(43)61)58(74)68-40-13-7-10-37(29-40)64-51-26-24-47(59)55(69-51)45-32-62-49-16-5-3-14-41(45)49/h3-26,28-33,62-63H,27,61H2,1-2H3,(H,64,69)(H,65,70)(H,66,72)(H,67,73)(H,68,74).
What are the key properties of 4-amino-3-[3-chloro-6-[3-[[4-[4-(dimethylamino)but-2-enoylamino]benzoyl]amino]anilino]-2-(1H-indol-3-yl)-4-pyridinyl]-N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]benzamide?
4-amino-3-[3-chloro-6-[3-[[4-[4-(dimethylamino)but-2-enoylamino]benzoyl]amino]anilino]-2-(1H-indol-3-yl)-4-pyridinyl]-N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]benzamide has a molecular weight of 1016.99 g/mol, XLogP of 13.38, 15 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[3-chloro-6-[3-[[4-[4-(dimethylamino)but-2-enoylamino]benzoyl]amino]anilino]-2-(1H-indol-3-yl)-4-pyridinyl]-N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]benzamide is sourced from PubChem (CID 123733742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).