(2E)-2-[1-[5-[2-(methylamino)propan-2-yl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3,4-dihydrobenzo[cd]indol-5-ylidene]acetic acid

C27H22Cl3N3O4 — CID 130307153

About (2E)-2-[1-[5-[2-(methylamino)propan-2-yl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3,4-dihydrobenzo[cd]indol-5-ylidene]acetic acid

(2E)-2-[1-[5-[2-(methylamino)propan-2-yl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3,4-dihydrobenzo[cd]indol-5-ylidene]acetic acid (PubChem CID 130307153) has the molecular formula C27H22Cl3N3O4 and a molecular weight of 558.85 g/mol. Its IUPAC name is (2E)-2-[1-[5-[2-(methylamino)propan-2-yl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3,4-dihydrobenzo[cd]indol-5-ylidene]acetic acid.

Molecular Properties

• Compound Name: (2E)-2-[1-[5-[2-(methylamino)propan-2-yl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3,4-dihydrobenzo[cd]indol-5-ylidene]acetic acid
• PubChem CID: 130307153
• Molecular Formula: C27H22Cl3N3O4
• Molecular Weight: 558.85 g/mol
• Exact Mass: 557.07
• IUPAC Name: (2E)-2-[1-[5-[2-(methylamino)propan-2-yl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3,4-dihydrobenzo[cd]indol-5-ylidene]acetic acid
• SMILES: CNC(C)(C)c1onc(-c2c(Cl)cc(Cl)cc2Cl)c1C(=O)n1cc2c3c(cccc31)/C(=C/C(=O)O)CC2
• InChI: InChI=1S/C27H22Cl3N3O4/c1-27(2,31-3)25-23(24(32-37-25)22-17(29)10-15(28)11-18(22)30)26(36)33-12-14-8-7-13(9-20(34)35)16-5-4-6-19(33)21(14)16/h4-6,9-12,31H,7-8H2,1-3H3,(H,34,35)/b13-9+
• InChIKey: DNMLSJMVECKSQZ-UKTHLTGXSA-N
• XLogP: 6.81
• TPSA: 97.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.85
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[1-[5-[2-(methylamino)propan-2-yl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3,4-dihydrobenzo[cd]indol-5-ylidene]acetic acid?

The IUPAC name of (2E)-2-[1-[5-[2-(methylamino)propan-2-yl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3,4-dihydrobenzo[cd]indol-5-ylidene]acetic acid (CID 130307153) is (2E)-2-[1-[5-[2-(methylamino)propan-2-yl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3,4-dihydrobenzo[cd]indol-5-ylidene]acetic acid.

What is the SMILES notation for (2E)-2-[1-[5-[2-(methylamino)propan-2-yl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3,4-dihydrobenzo[cd]indol-5-ylidene]acetic acid?

The canonical SMILES for (2E)-2-[1-[5-[2-(methylamino)propan-2-yl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3,4-dihydrobenzo[cd]indol-5-ylidene]acetic acid is CNC(C)(C)c1onc(-c2c(Cl)cc(Cl)cc2Cl)c1C(=O)n1cc2c3c(cccc31)/C(=C/C(=O)O)CC2.

What is the InChIKey of (2E)-2-[1-[5-[2-(methylamino)propan-2-yl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3,4-dihydrobenzo[cd]indol-5-ylidene]acetic acid?

The InChIKey is DNMLSJMVECKSQZ-UKTHLTGXSA-N. The full InChI is InChI=1S/C27H22Cl3N3O4/c1-27(2,31-3)25-23(24(32-37-25)22-17(29)10-15(28)11-18(22)30)26(36)33-12-14-8-7-13(9-20(34)35)16-5-4-6-19(33)21(14)16/h4-6,9-12,31H,7-8H2,1-3H3,(H,34,35)/b13-9+.

What are the key properties of (2E)-2-[1-[5-[2-(methylamino)propan-2-yl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3,4-dihydrobenzo[cd]indol-5-ylidene]acetic acid?

(2E)-2-[1-[5-[2-(methylamino)propan-2-yl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3,4-dihydrobenzo[cd]indol-5-ylidene]acetic acid has a molecular weight of 558.85 g/mol, XLogP of 6.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[1-[5-[2-(methylamino)propan-2-yl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3,4-dihydrobenzo[cd]indol-5-ylidene]acetic acid is sourced from PubChem (CID 130307153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).