1-N,4-N-bis[3-(diethylamino)propyl]-2-[[4-[[1,3-dioxo-1-[(2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl)amino]butan-2-yl]diazenyl]benzoyl]amino]benzene-1,4-dicarboxamide

C47H67N9O5 — CID 155176254

IUPAC1-N,4-N-bis[3-(diethylamino)propyl]-2-[[4-[[1,3-dioxo-1-[(2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl)amino]butan-2-yl]diazenyl]benzoyl]amino]benzene-1,4-dicarboxamide
SMILESCCN(CC)CCCNC(=O)c1ccc(C(=O)NCCCN(CC)CC)c(NC(=O)c2ccc(/N=N/C(C(C)=O)C(=O)Nc3ccc4c(c3)N(C(C)C)C(C)C4(C)C)cc2)c1
InChIInChI=1S/C47H67N9O5/c1-11-54(12-2)27-15-25-48-43(58)35-19-23-38(45(60)49-26-16-28-55(13-3)14-4)40(29-35)51-44(59)34-17-20-36(21-18-34)52-53-42(32(7)57)46(61)50-37-22-24-39-41(30-37)56(31(5)6)33(8)47(39,9)10/h17-24,29-31,33,42H,11-16,25-28H2,1-10H3,(H,48,58)(H,49,60)(H,50,61)(H,51,59)/b53-52+
InChIKeyVCWDQWAIRATEGI-KNPAHQFXSA-N
MW838.11 g/mol
LogP7.44
Rot. Bonds22

About 1-N,4-N-bis[3-(diethylamino)propyl]-2-[[4-[[1,3-dioxo-1-[(2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl)amino]butan-2-yl]diazenyl]benzoyl]amino]benzene-1,4-dicarboxamide

1-N,4-N-bis[3-(diethylamino)propyl]-2-[[4-[[1,3-dioxo-1-[(2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl)amino]butan-2-yl]diazenyl]benzoyl]amino]benzene-1,4-dicarboxamide (PubChem CID 155176254) has the molecular formula C47H67N9O5 and a molecular weight of 838.11 g/mol. Its IUPAC name is 1-N,4-N-bis[3-(diethylamino)propyl]-2-[[4-[[1,3-dioxo-1-[(2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl)amino]butan-2-yl]diazenyl]benzoyl]amino]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis[3-(diethylamino)propyl]-2-[[4-[[1,3-dioxo-1-[(2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl)amino]butan-2-yl]diazenyl]benzoyl]amino]benzene-1,4-dicarboxamide
PubChem CID155176254
Molecular FormulaC47H67N9O5
Molecular Weight838.11 g/mol
Exact Mass837.53
IUPAC Name1-N,4-N-bis[3-(diethylamino)propyl]-2-[[4-[[1,3-dioxo-1-[(2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl)amino]butan-2-yl]diazenyl]benzoyl]amino]benzene-1,4-dicarboxamide
SMILESCCN(CC)CCCNC(=O)c1ccc(C(=O)NCCCN(CC)CC)c(NC(=O)c2ccc(/N=N/C(C(C)=O)C(=O)Nc3ccc4c(c3)N(C(C)C)C(C)C4(C)C)cc2)c1
InChIInChI=1S/C47H67N9O5/c1-11-54(12-2)27-15-25-48-43(58)35-19-23-38(45(60)49-26-16-28-55(13-3)14-4)40(29-35)51-44(59)34-17-20-36(21-18-34)52-53-42(32(7)57)46(61)50-37-22-24-39-41(30-37)56(31(5)6)33(8)47(39,9)10/h17-24,29-31,33,42H,11-16,25-28H2,1-10H3,(H,48,58)(H,49,60)(H,50,61)(H,51,59)/b53-52+
InChIKeyVCWDQWAIRATEGI-KNPAHQFXSA-N
XLogP7.44
TPSA167.91 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.11
LogP ≤ 57.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 1-N,4-N-bis[3-(diethylamino)propyl]-2-[[4-[[1,3-dioxo-1-[(2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl)amino]butan-2-yl]diazenyl]benzoyl]amino]benzene-1,4-dicarboxamide 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 1-N,4-N-bis[3-(diethylamino)propyl]-2-[[4-[[1,3-dioxo-1-[(2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl)amino]butan-2-yl]diazenyl]benzoyl]amino]benzene-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis[3-(diethylamino)propyl]-2-[[4-[[1,3-dioxo-1-[(2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl)amino]butan-2-yl]diazenyl]benzoyl]amino]benzene-1,4-dicarboxamide (CID 155176254) is 1-N,4-N-bis[3-(diethylamino)propyl]-2-[[4-[[1,3-dioxo-1-[(2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl)amino]butan-2-yl]diazenyl]benzoyl]amino]benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis[3-(diethylamino)propyl]-2-[[4-[[1,3-dioxo-1-[(2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl)amino]butan-2-yl]diazenyl]benzoyl]amino]benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis[3-(diethylamino)propyl]-2-[[4-[[1,3-dioxo-1-[(2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl)amino]butan-2-yl]diazenyl]benzoyl]amino]benzene-1,4-dicarboxamide is CCN(CC)CCCNC(=O)c1ccc(C(=O)NCCCN(CC)CC)c(NC(=O)c2ccc(/N=N/C(C(C)=O)C(=O)Nc3ccc4c(c3)N(C(C)C)C(C)C4(C)C)cc2)c1.
What is the InChIKey of 1-N,4-N-bis[3-(diethylamino)propyl]-2-[[4-[[1,3-dioxo-1-[(2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl)amino]butan-2-yl]diazenyl]benzoyl]amino]benzene-1,4-dicarboxamide?
The InChIKey is VCWDQWAIRATEGI-KNPAHQFXSA-N. The full InChI is InChI=1S/C47H67N9O5/c1-11-54(12-2)27-15-25-48-43(58)35-19-23-38(45(60)49-26-16-28-55(13-3)14-4)40(29-35)51-44(59)34-17-20-36(21-18-34)52-53-42(32(7)57)46(61)50-37-22-24-39-41(30-37)56(31(5)6)33(8)47(39,9)10/h17-24,29-31,33,42H,11-16,25-28H2,1-10H3,(H,48,58)(H,49,60)(H,50,61)(H,51,59)/b53-52+.
What are the key properties of 1-N,4-N-bis[3-(diethylamino)propyl]-2-[[4-[[1,3-dioxo-1-[(2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl)amino]butan-2-yl]diazenyl]benzoyl]amino]benzene-1,4-dicarboxamide?
1-N,4-N-bis[3-(diethylamino)propyl]-2-[[4-[[1,3-dioxo-1-[(2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl)amino]butan-2-yl]diazenyl]benzoyl]amino]benzene-1,4-dicarboxamide has a molecular weight of 838.11 g/mol, XLogP of 7.44, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[3-(diethylamino)propyl]-2-[[4-[[1,3-dioxo-1-[(2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl)amino]butan-2-yl]diazenyl]benzoyl]amino]benzene-1,4-dicarboxamide is sourced from PubChem (CID 155176254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).