3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-7-methoxyindolizine-1-carboxylic acid

C19H14ClNO4 — CID 127044461

IUPAC3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-7-methoxyindolizine-1-carboxylic acid
SMILESCOc1ccn2c(C(=O)/C=C/c3ccc(Cl)cc3)cc(C(=O)O)c2c1
InChIInChI=1S/C19H14ClNO4/c1-25-14-8-9-21-16(10-14)15(19(23)24)11-17(21)18(22)7-4-12-2-5-13(20)6-3-12/h2-11H,1H3,(H,23,24)/b7-4+
InChIKeyNBUSOTWHAKLNLD-QPJJXVBHSA-N
MW355.78 g/mol
LogP4.20
Rot. Bonds5

About 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-7-methoxyindolizine-1-carboxylic acid

3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-7-methoxyindolizine-1-carboxylic acid (PubChem CID 127044461) has the molecular formula C19H14ClNO4 and a molecular weight of 355.78 g/mol. Its IUPAC name is 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-7-methoxyindolizine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-7-methoxyindolizine-1-carboxylic acid
PubChem CID127044461
Molecular FormulaC19H14ClNO4
Molecular Weight355.78 g/mol
Exact Mass355.06
IUPAC Name3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-7-methoxyindolizine-1-carboxylic acid
SMILESCOc1ccn2c(C(=O)/C=C/c3ccc(Cl)cc3)cc(C(=O)O)c2c1
InChIInChI=1S/C19H14ClNO4/c1-25-14-8-9-21-16(10-14)15(19(23)24)11-17(21)18(22)7-4-12-2-5-13(20)6-3-12/h2-11H,1H3,(H,23,24)/b7-4+
InChIKeyNBUSOTWHAKLNLD-QPJJXVBHSA-N
XLogP4.20
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.78
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-7-methoxyindolizine-1-carboxylic acid?
The IUPAC name of 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-7-methoxyindolizine-1-carboxylic acid (CID 127044461) is 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-7-methoxyindolizine-1-carboxylic acid.
What is the SMILES notation for 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-7-methoxyindolizine-1-carboxylic acid?
The canonical SMILES for 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-7-methoxyindolizine-1-carboxylic acid is COc1ccn2c(C(=O)/C=C/c3ccc(Cl)cc3)cc(C(=O)O)c2c1.
What is the InChIKey of 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-7-methoxyindolizine-1-carboxylic acid?
The InChIKey is NBUSOTWHAKLNLD-QPJJXVBHSA-N. The full InChI is InChI=1S/C19H14ClNO4/c1-25-14-8-9-21-16(10-14)15(19(23)24)11-17(21)18(22)7-4-12-2-5-13(20)6-3-12/h2-11H,1H3,(H,23,24)/b7-4+.
What are the key properties of 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-7-methoxyindolizine-1-carboxylic acid?
3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-7-methoxyindolizine-1-carboxylic acid has a molecular weight of 355.78 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-7-methoxyindolizine-1-carboxylic acid is sourced from PubChem (CID 127044461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).