(2E)-2-[2-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl-methylamino]cyclohexa-2,4-dien-1-ylidene]-2-[methyl-(methylideneamino)amino]acetic acid

C39H44Cl2N6O4 — CID 145363905

About (2E)-2-[2-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl-methylamino]cyclohexa-2,4-dien-1-ylidene]-2-[methyl-(methylideneamino)amino]acetic acid

(2E)-2-[2-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl-methylamino]cyclohexa-2,4-dien-1-ylidene]-2-[methyl-(methylideneamino)amino]acetic acid (PubChem CID 145363905) has the molecular formula C39H44Cl2N6O4 and a molecular weight of 731.73 g/mol. Its IUPAC name is (2E)-2-[2-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl-methylamino]cyclohexa-2,4-dien-1-ylidene]-2-[methyl-(methylideneamino)amino]acetic acid.

Molecular Properties

• Compound Name: (2E)-2-[2-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl-methylamino]cyclohexa-2,4-dien-1-ylidene]-2-[methyl-(methylideneamino)amino]acetic acid
• PubChem CID: 145363905
• Molecular Formula: C39H44Cl2N6O4
• Molecular Weight: 731.73 g/mol
• Exact Mass: 730.28
• IUPAC Name: (2E)-2-[2-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl-methylamino]cyclohexa-2,4-dien-1-ylidene]-2-[methyl-(methylideneamino)amino]acetic acid
• SMILES: C=NN(C)/C(C(=O)O)=C1\CC=CC=C1N(C)CCn1c(C=O)c(CCCOc2cc(C)c(Cl)c(C)c2)c2ccc(Cl)c(-c3c(C)nn(C)c3C)c21
• InChI: InChI=1S/C39H44Cl2N6O4/c1-23-20-27(21-24(2)36(23)41)51-19-11-13-28-29-15-16-31(40)35(34-25(3)43-45(7)26(34)4)37(29)47(33(28)22-48)18-17-44(6)32-14-10-9-12-30(32)38(39(49)50)46(8)42-5/h9-10,14-16,20-22H,5,11-13,17-19H2,1-4,6-8H3,(H,49,50)/b38-30+
• InChIKey: XDSIWPBQBOMGKO-BIXQXLNPSA-N
• XLogP: 8.07
• TPSA: 105.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.73
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl-methylamino]cyclohexa-2,4-dien-1-ylidene]-2-[methyl-(methylideneamino)amino]acetic acid?

The IUPAC name of (2E)-2-[2-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl-methylamino]cyclohexa-2,4-dien-1-ylidene]-2-[methyl-(methylideneamino)amino]acetic acid (CID 145363905) is (2E)-2-[2-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl-methylamino]cyclohexa-2,4-dien-1-ylidene]-2-[methyl-(methylideneamino)amino]acetic acid.

What is the SMILES notation for (2E)-2-[2-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl-methylamino]cyclohexa-2,4-dien-1-ylidene]-2-[methyl-(methylideneamino)amino]acetic acid?

The canonical SMILES for (2E)-2-[2-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl-methylamino]cyclohexa-2,4-dien-1-ylidene]-2-[methyl-(methylideneamino)amino]acetic acid is C=NN(C)/C(C(=O)O)=C1\CC=CC=C1N(C)CCn1c(C=O)c(CCCOc2cc(C)c(Cl)c(C)c2)c2ccc(Cl)c(-c3c(C)nn(C)c3C)c21.

What is the InChIKey of (2E)-2-[2-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl-methylamino]cyclohexa-2,4-dien-1-ylidene]-2-[methyl-(methylideneamino)amino]acetic acid?

The InChIKey is XDSIWPBQBOMGKO-BIXQXLNPSA-N. The full InChI is InChI=1S/C39H44Cl2N6O4/c1-23-20-27(21-24(2)36(23)41)51-19-11-13-28-29-15-16-31(40)35(34-25(3)43-45(7)26(34)4)37(29)47(33(28)22-48)18-17-44(6)32-14-10-9-12-30(32)38(39(49)50)46(8)42-5/h9-10,14-16,20-22H,5,11-13,17-19H2,1-4,6-8H3,(H,49,50)/b38-30+.

What are the key properties of (2E)-2-[2-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl-methylamino]cyclohexa-2,4-dien-1-ylidene]-2-[methyl-(methylideneamino)amino]acetic acid?

(2E)-2-[2-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl-methylamino]cyclohexa-2,4-dien-1-ylidene]-2-[methyl-(methylideneamino)amino]acetic acid has a molecular weight of 731.73 g/mol, XLogP of 8.07, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[2-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl-methylamino]cyclohexa-2,4-dien-1-ylidene]-2-[methyl-(methylideneamino)amino]acetic acid is sourced from PubChem (CID 145363905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).