(E)-3-[1-[3-(1-prop-2-enoylpiperidin-4-yl)-5-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid

C29H22Cl3N3O5 — CID 130307266

IUPAC(E)-3-[1-[3-(1-prop-2-enoylpiperidin-4-yl)-5-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid
SMILESC=CC(=O)N1CCC(c2noc(-c3c(Cl)cc(Cl)cc3Cl)c2C(=O)n2ccc3c(/C=C/C(=O)O)cccc32)CC1
InChIInChI=1S/C29H22Cl3N3O5/c1-2-23(36)34-11-8-17(9-12-34)27-26(28(40-33-27)25-20(31)14-18(30)15-21(25)32)29(39)35-13-10-19-16(6-7-24(37)38)4-3-5-22(19)35/h2-7,10,13-15,17H,1,8-9,11-12H2,(H,37,38)/b7-6+
InChIKeyHPILQFSRJMCTKF-VOTSOKGWSA-N
MW598.87 g/mol
LogP6.93
Rot. Bonds6

About (E)-3-[1-[3-(1-prop-2-enoylpiperidin-4-yl)-5-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid

(E)-3-[1-[3-(1-prop-2-enoylpiperidin-4-yl)-5-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid (PubChem CID 130307266) has the molecular formula C29H22Cl3N3O5 and a molecular weight of 598.87 g/mol. Its IUPAC name is (E)-3-[1-[3-(1-prop-2-enoylpiperidin-4-yl)-5-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[3-(1-prop-2-enoylpiperidin-4-yl)-5-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid
PubChem CID130307266
Molecular FormulaC29H22Cl3N3O5
Molecular Weight598.87 g/mol
Exact Mass597.06
IUPAC Name(E)-3-[1-[3-(1-prop-2-enoylpiperidin-4-yl)-5-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid
SMILESC=CC(=O)N1CCC(c2noc(-c3c(Cl)cc(Cl)cc3Cl)c2C(=O)n2ccc3c(/C=C/C(=O)O)cccc32)CC1
InChIInChI=1S/C29H22Cl3N3O5/c1-2-23(36)34-11-8-17(9-12-34)27-26(28(40-33-27)25-20(31)14-18(30)15-21(25)32)29(39)35-13-10-19-16(6-7-24(37)38)4-3-5-22(19)35/h2-7,10,13-15,17H,1,8-9,11-12H2,(H,37,38)/b7-6+
InChIKeyHPILQFSRJMCTKF-VOTSOKGWSA-N
XLogP6.93
TPSA105.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.87
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[1-[3-(1-prop-2-enoylpiperidin-4-yl)-5-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[3-(1-prop-2-enoylpiperidin-4-yl)-5-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-[3-(1-prop-2-enoylpiperidin-4-yl)-5-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid (CID 130307266) is (E)-3-[1-[3-(1-prop-2-enoylpiperidin-4-yl)-5-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[3-(1-prop-2-enoylpiperidin-4-yl)-5-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-[3-(1-prop-2-enoylpiperidin-4-yl)-5-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid is C=CC(=O)N1CCC(c2noc(-c3c(Cl)cc(Cl)cc3Cl)c2C(=O)n2ccc3c(/C=C/C(=O)O)cccc32)CC1.
What is the InChIKey of (E)-3-[1-[3-(1-prop-2-enoylpiperidin-4-yl)-5-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid?
The InChIKey is HPILQFSRJMCTKF-VOTSOKGWSA-N. The full InChI is InChI=1S/C29H22Cl3N3O5/c1-2-23(36)34-11-8-17(9-12-34)27-26(28(40-33-27)25-20(31)14-18(30)15-21(25)32)29(39)35-13-10-19-16(6-7-24(37)38)4-3-5-22(19)35/h2-7,10,13-15,17H,1,8-9,11-12H2,(H,37,38)/b7-6+.
What are the key properties of (E)-3-[1-[3-(1-prop-2-enoylpiperidin-4-yl)-5-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid?
(E)-3-[1-[3-(1-prop-2-enoylpiperidin-4-yl)-5-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid has a molecular weight of 598.87 g/mol, XLogP of 6.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[3-(1-prop-2-enoylpiperidin-4-yl)-5-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 130307266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).