(E)-3-[3-(1-methylindol-5-yl)-4-pyridinyl]prop-2-enoic acid

C17H14N2O2 — CID 162352582

IUPAC(E)-3-[3-(1-methylindol-5-yl)-4-pyridinyl]prop-2-enoic acid
SMILESCn1ccc2cc(-c3cnccc3/C=C/C(=O)O)ccc21
InChIInChI=1S/C17H14N2O2/c1-19-9-7-14-10-13(2-4-16(14)19)15-11-18-8-6-12(15)3-5-17(20)21/h2-11H,1H3,(H,20,21)/b5-3+
InChIKeyXSNUKOJSTFODBN-HWKANZROSA-N
MW278.31 g/mol
LogP3.34
Rot. Bonds3

About (E)-3-[3-(1-methylindol-5-yl)-4-pyridinyl]prop-2-enoic acid

(E)-3-[3-(1-methylindol-5-yl)-4-pyridinyl]prop-2-enoic acid (PubChem CID 162352582) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is (E)-3-[3-(1-methylindol-5-yl)-4-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(1-methylindol-5-yl)-4-pyridinyl]prop-2-enoic acid
PubChem CID162352582
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name(E)-3-[3-(1-methylindol-5-yl)-4-pyridinyl]prop-2-enoic acid
SMILESCn1ccc2cc(-c3cnccc3/C=C/C(=O)O)ccc21
InChIInChI=1S/C17H14N2O2/c1-19-9-7-14-10-13(2-4-16(14)19)15-11-18-8-6-12(15)3-5-17(20)21/h2-11H,1H3,(H,20,21)/b5-3+
InChIKeyXSNUKOJSTFODBN-HWKANZROSA-N
XLogP3.34
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (E)-3-[3-(1-methylindol-5-yl)-4-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(1-methylindol-5-yl)-4-pyridinyl]prop-2-enoic acid (CID 162352582) is (E)-3-[3-(1-methylindol-5-yl)-4-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(1-methylindol-5-yl)-4-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(1-methylindol-5-yl)-4-pyridinyl]prop-2-enoic acid is Cn1ccc2cc(-c3cnccc3/C=C/C(=O)O)ccc21.
What is the InChIKey of (E)-3-[3-(1-methylindol-5-yl)-4-pyridinyl]prop-2-enoic acid?
The InChIKey is XSNUKOJSTFODBN-HWKANZROSA-N. The full InChI is InChI=1S/C17H14N2O2/c1-19-9-7-14-10-13(2-4-16(14)19)15-11-18-8-6-12(15)3-5-17(20)21/h2-11H,1H3,(H,20,21)/b5-3+.
What are the key properties of (E)-3-[3-(1-methylindol-5-yl)-4-pyridinyl]prop-2-enoic acid?
(E)-3-[3-(1-methylindol-5-yl)-4-pyridinyl]prop-2-enoic acid has a molecular weight of 278.31 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(1-methylindol-5-yl)-4-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 162352582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).