(E)-3-[1-[3-(2,6-dichloro-3-fluorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid

C25H19Cl2FN2O4 — CID 130306986

IUPAC(E)-3-[1-[3-(2,6-dichloro-3-fluorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid
SMILESCc1cn(C(=O)c2c(-c3c(Cl)ccc(F)c3Cl)noc2C(C)C)c2cccc(/C=C/C(=O)O)c12
InChIInChI=1S/C25H19Cl2FN2O4/c1-12(2)24-21(23(29-34-24)20-15(26)8-9-16(28)22(20)27)25(33)30-11-13(3)19-14(7-10-18(31)32)5-4-6-17(19)30/h4-12H,1-3H3,(H,31,32)/b10-7+
InChIKeyTXSKIZGFRWQAPI-JXMROGBWSA-N
MW501.34 g/mol
LogP6.96
Rot. Bonds5

About (E)-3-[1-[3-(2,6-dichloro-3-fluorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid

(E)-3-[1-[3-(2,6-dichloro-3-fluorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid (PubChem CID 130306986) has the molecular formula C25H19Cl2FN2O4 and a molecular weight of 501.34 g/mol. Its IUPAC name is (E)-3-[1-[3-(2,6-dichloro-3-fluorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[3-(2,6-dichloro-3-fluorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid
PubChem CID130306986
Molecular FormulaC25H19Cl2FN2O4
Molecular Weight501.34 g/mol
Exact Mass500.07
IUPAC Name(E)-3-[1-[3-(2,6-dichloro-3-fluorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid
SMILESCc1cn(C(=O)c2c(-c3c(Cl)ccc(F)c3Cl)noc2C(C)C)c2cccc(/C=C/C(=O)O)c12
InChIInChI=1S/C25H19Cl2FN2O4/c1-12(2)24-21(23(29-34-24)20-15(26)8-9-16(28)22(20)27)25(33)30-11-13(3)19-14(7-10-18(31)32)5-4-6-17(19)30/h4-12H,1-3H3,(H,31,32)/b10-7+
InChIKeyTXSKIZGFRWQAPI-JXMROGBWSA-N
XLogP6.96
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.34
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[3-(2,6-dichloro-3-fluorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-[3-(2,6-dichloro-3-fluorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid (CID 130306986) is (E)-3-[1-[3-(2,6-dichloro-3-fluorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[3-(2,6-dichloro-3-fluorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-[3-(2,6-dichloro-3-fluorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid is Cc1cn(C(=O)c2c(-c3c(Cl)ccc(F)c3Cl)noc2C(C)C)c2cccc(/C=C/C(=O)O)c12.
What is the InChIKey of (E)-3-[1-[3-(2,6-dichloro-3-fluorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid?
The InChIKey is TXSKIZGFRWQAPI-JXMROGBWSA-N. The full InChI is InChI=1S/C25H19Cl2FN2O4/c1-12(2)24-21(23(29-34-24)20-15(26)8-9-16(28)22(20)27)25(33)30-11-13(3)19-14(7-10-18(31)32)5-4-6-17(19)30/h4-12H,1-3H3,(H,31,32)/b10-7+.
What are the key properties of (E)-3-[1-[3-(2,6-dichloro-3-fluorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid?
(E)-3-[1-[3-(2,6-dichloro-3-fluorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid has a molecular weight of 501.34 g/mol, XLogP of 6.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[3-(2,6-dichloro-3-fluorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 130306986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).