4-[(E)-N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]amino]-C-methylcarbonimidoyl]benzoic acid

C28H20Cl2N4O3 — CID 59915981

IUPAC4-[(E)-N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]amino]-C-methylcarbonimidoyl]benzoic acid
SMILESC/C(=N\NC(=O)c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C28H20Cl2N4O3/c1-16(17-6-8-18(9-7-17)28(36)37)32-33-27(35)24-13-22-21-4-2-3-5-25(21)34(26(22)14-31-24)15-19-12-20(29)10-11-23(19)30/h2-14H,15H2,1H3,(H,33,35)(H,36,37)/b32-16+
InChIKeyKAIYIXFJCMHORX-KPGMTVGESA-N
MW531.40 g/mol
LogP6.40
Rot. Bonds6

About 4-[(E)-N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]amino]-C-methylcarbonimidoyl]benzoic acid

4-[(E)-N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]amino]-C-methylcarbonimidoyl]benzoic acid (PubChem CID 59915981) has the molecular formula C28H20Cl2N4O3 and a molecular weight of 531.40 g/mol. Its IUPAC name is 4-[(E)-N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]amino]-C-methylcarbonimidoyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]amino]-C-methylcarbonimidoyl]benzoic acid
PubChem CID59915981
Molecular FormulaC28H20Cl2N4O3
Molecular Weight531.40 g/mol
Exact Mass530.09
IUPAC Name4-[(E)-N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]amino]-C-methylcarbonimidoyl]benzoic acid
SMILESC/C(=N\NC(=O)c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C28H20Cl2N4O3/c1-16(17-6-8-18(9-7-17)28(36)37)32-33-27(35)24-13-22-21-4-2-3-5-25(21)34(26(22)14-31-24)15-19-12-20(29)10-11-23(19)30/h2-14H,15H2,1H3,(H,33,35)(H,36,37)/b32-16+
InChIKeyKAIYIXFJCMHORX-KPGMTVGESA-N
XLogP6.40
TPSA96.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.40
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]amino]-C-methylcarbonimidoyl]benzoic acid?
The IUPAC name of 4-[(E)-N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]amino]-C-methylcarbonimidoyl]benzoic acid (CID 59915981) is 4-[(E)-N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]amino]-C-methylcarbonimidoyl]benzoic acid.
What is the SMILES notation for 4-[(E)-N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]amino]-C-methylcarbonimidoyl]benzoic acid?
The canonical SMILES for 4-[(E)-N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]amino]-C-methylcarbonimidoyl]benzoic acid is C/C(=N\NC(=O)c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(E)-N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]amino]-C-methylcarbonimidoyl]benzoic acid?
The InChIKey is KAIYIXFJCMHORX-KPGMTVGESA-N. The full InChI is InChI=1S/C28H20Cl2N4O3/c1-16(17-6-8-18(9-7-17)28(36)37)32-33-27(35)24-13-22-21-4-2-3-5-25(21)34(26(22)14-31-24)15-19-12-20(29)10-11-23(19)30/h2-14H,15H2,1H3,(H,33,35)(H,36,37)/b32-16+.
What are the key properties of 4-[(E)-N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]amino]-C-methylcarbonimidoyl]benzoic acid?
4-[(E)-N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]amino]-C-methylcarbonimidoyl]benzoic acid has a molecular weight of 531.40 g/mol, XLogP of 6.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]amino]-C-methylcarbonimidoyl]benzoic acid is sourced from PubChem (CID 59915981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).