2-[[4-[[4,6-bis[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide

C31H42N12O3 — CID 58113231

IUPAC2-[[4-[[4,6-bis[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide
SMILESCC(=O)C(/N=N/c1ccc(Nc2nc(NCCCN(C)C)nc(NCCCN(C)C)n2)cc1)C(=O)Nc1ccc2c(c1)NC(=O)C2
InChIInChI=1S/C31H42N12O3/c1-20(44)27(28(46)34-24-9-8-21-18-26(45)36-25(21)19-24)41-40-23-12-10-22(11-13-23)35-31-38-29(32-14-6-16-42(2)3)37-30(39-31)33-15-7-17-43(4)5/h8-13,19,27H,6-7,14-18H2,1-5H3,(H,34,46)(H,36,45)(H3,32,33,35,37,38,39)/b41-40+
InChIKeyIMUKSVKIZQYTIE-CDJCAARLSA-N
MW630.76 g/mol
LogP3.52
Rot. Bonds17

About 2-[[4-[[4,6-bis[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide

2-[[4-[[4,6-bis[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide (PubChem CID 58113231) has the molecular formula C31H42N12O3 and a molecular weight of 630.76 g/mol. Its IUPAC name is 2-[[4-[[4,6-bis[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide.

Molecular Properties

Compound Name2-[[4-[[4,6-bis[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide
PubChem CID58113231
Molecular FormulaC31H42N12O3
Molecular Weight630.76 g/mol
Exact Mass630.35
IUPAC Name2-[[4-[[4,6-bis[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide
SMILESCC(=O)C(/N=N/c1ccc(Nc2nc(NCCCN(C)C)nc(NCCCN(C)C)n2)cc1)C(=O)Nc1ccc2c(c1)NC(=O)C2
InChIInChI=1S/C31H42N12O3/c1-20(44)27(28(46)34-24-9-8-21-18-26(45)36-25(21)19-24)41-40-23-12-10-22(11-13-23)35-31-38-29(32-14-6-16-42(2)3)37-30(39-31)33-15-7-17-43(4)5/h8-13,19,27H,6-7,14-18H2,1-5H3,(H,34,46)(H,36,45)(H3,32,33,35,37,38,39)/b41-40+
InChIKeyIMUKSVKIZQYTIE-CDJCAARLSA-N
XLogP3.52
TPSA181.23 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.76
LogP ≤ 53.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4,6-bis[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide?
The IUPAC name of 2-[[4-[[4,6-bis[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide (CID 58113231) is 2-[[4-[[4,6-bis[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide.
What is the SMILES notation for 2-[[4-[[4,6-bis[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide?
The canonical SMILES for 2-[[4-[[4,6-bis[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide is CC(=O)C(/N=N/c1ccc(Nc2nc(NCCCN(C)C)nc(NCCCN(C)C)n2)cc1)C(=O)Nc1ccc2c(c1)NC(=O)C2.
What is the InChIKey of 2-[[4-[[4,6-bis[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide?
The InChIKey is IMUKSVKIZQYTIE-CDJCAARLSA-N. The full InChI is InChI=1S/C31H42N12O3/c1-20(44)27(28(46)34-24-9-8-21-18-26(45)36-25(21)19-24)41-40-23-12-10-22(11-13-23)35-31-38-29(32-14-6-16-42(2)3)37-30(39-31)33-15-7-17-43(4)5/h8-13,19,27H,6-7,14-18H2,1-5H3,(H,34,46)(H,36,45)(H3,32,33,35,37,38,39)/b41-40+.
What are the key properties of 2-[[4-[[4,6-bis[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide?
2-[[4-[[4,6-bis[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide has a molecular weight of 630.76 g/mol, XLogP of 3.52, 17 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4,6-bis[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide is sourced from PubChem (CID 58113231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).