(E)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enoic acid

C17H11F3N2O2 — CID 18400612

IUPAC(E)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C(=C/c1c[nH]c2ncccc12)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H11F3N2O2/c18-17(19,20)12-5-3-10(4-6-12)14(16(23)24)8-11-9-22-15-13(11)2-1-7-21-15/h1-9H,(H,21,22)(H,23,24)/b14-8+
InChIKeyBGUUUKQQZCUDIF-RIYZIHGNSA-N
MW332.28 g/mol
LogP4.21
Rot. Bonds3

About (E)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enoic acid

(E)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 18400612) has the molecular formula C17H11F3N2O2 and a molecular weight of 332.28 g/mol. Its IUPAC name is (E)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID18400612
Molecular FormulaC17H11F3N2O2
Molecular Weight332.28 g/mol
Exact Mass332.08
IUPAC Name(E)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C(=C/c1c[nH]c2ncccc12)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H11F3N2O2/c18-17(19,20)12-5-3-10(4-6-12)14(16(23)24)8-11-9-22-15-13(11)2-1-7-21-15/h1-9H,(H,21,22)(H,23,24)/b14-8+
InChIKeyBGUUUKQQZCUDIF-RIYZIHGNSA-N
XLogP4.21
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-acetamidophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
CID 69374897
2-(3,4-dimethoxyphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
CID 69375111
2-(4-fluorophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 69376729
2-(2,3-dihydro-1H-inden-5-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
CID 69375742
N-methyl-2-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 69377006
(E)-2-cyano-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
CID 119053850
(Z)-2-(1-methylindol-3-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
CID 18400885
1-(4-methylpiperazin-1-yl)-2-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one
CID 69375076
2-[4-(methanesulfonamido)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 69377008
(Z)-2-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 43244487
(E)-2-phenyl-3-[4-[(4-phenylbenzoyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
CID 18400731
(E)-3-(6-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enoic acid
CID 18400646

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enoic acid (CID 18400612) is (E)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enoic acid is O=C(O)/C(=C/c1c[nH]c2ncccc12)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is BGUUUKQQZCUDIF-RIYZIHGNSA-N. The full InChI is InChI=1S/C17H11F3N2O2/c18-17(19,20)12-5-3-10(4-6-12)14(16(23)24)8-11-9-22-15-13(11)2-1-7-21-15/h1-9H,(H,21,22)(H,23,24)/b14-8+.
What are the key properties of (E)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enoic acid?
(E)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 332.28 g/mol, XLogP of 4.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 18400612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).