4-fluorophenol;methyl (E)-3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate

C17H17FN2O3 — CID 144944933

IUPAC4-fluorophenol;methyl (E)-3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cnc2c(c1)CCN2.Oc1ccc(F)cc1
InChIInChI=1S/C11H12N2O2.C6H5FO/c1-15-10(14)3-2-8-6-9-4-5-12-11(9)13-7-8;7-5-1-3-6(8)4-2-5/h2-3,6-7H,4-5H2,1H3,(H,12,13);1-4,8H/b3-2+;
InChIKeyJTCBXOGNNHSODZ-SQQVDAMQSA-N
MW316.33 g/mol
LogP2.77
Rot. Bonds2

About 4-fluorophenol;methyl (E)-3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate

4-fluorophenol;methyl (E)-3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate (PubChem CID 144944933) has the molecular formula C17H17FN2O3 and a molecular weight of 316.33 g/mol. Its IUPAC name is 4-fluorophenol;methyl (E)-3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate.

Molecular Properties

Compound Name4-fluorophenol;methyl (E)-3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate
PubChem CID144944933
Molecular FormulaC17H17FN2O3
Molecular Weight316.33 g/mol
Exact Mass316.12
IUPAC Name4-fluorophenol;methyl (E)-3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cnc2c(c1)CCN2.Oc1ccc(F)cc1
InChIInChI=1S/C11H12N2O2.C6H5FO/c1-15-10(14)3-2-8-6-9-4-5-12-11(9)13-7-8;7-5-1-3-6(8)4-2-5/h2-3,6-7H,4-5H2,1H3,(H,12,13);1-4,8H/b3-2+;
InChIKeyJTCBXOGNNHSODZ-SQQVDAMQSA-N
XLogP2.77
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-fluorophenol;methyl (E)-3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)but-3-enyl]acetamide
CID 170488804
tert-butyl (E)-3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoate
CID 59277584
methyl 3-(2-fluoro-4-pyridinyl)prop-2-enoate
CID 169478658
3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-en-1-amine
CID 169463682
methyl (E)-3-(2-fluoro-4-pyridinyl)prop-2-enoate
CID 137495309
(E)-3-(5-methyl-4-oxo-1,2,3,6-tetrahydropyrido[2,3-b][1,5]diazocin-8-yl)prop-2-enoic acid
CID 59332871
3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoic acid
CID 66966697
tert-butyl 3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enoate
CID 74064057
[2-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl 3-(4-fluorophenyl)prop-2-enoate
CID 123748155
methyl (Z)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-2-enoate
CID 92532886
(4-fluorophenyl) (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 175109384
methyl 3-[1-(benzenesulfonyl)-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoate
CID 123716885

Frequently Asked Questions

What is the IUPAC name of 4-fluorophenol;methyl (E)-3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate?
The IUPAC name of 4-fluorophenol;methyl (E)-3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate (CID 144944933) is 4-fluorophenol;methyl (E)-3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate.
What is the SMILES notation for 4-fluorophenol;methyl (E)-3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate?
The canonical SMILES for 4-fluorophenol;methyl (E)-3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate is COC(=O)/C=C/c1cnc2c(c1)CCN2.Oc1ccc(F)cc1.
What is the InChIKey of 4-fluorophenol;methyl (E)-3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate?
The InChIKey is JTCBXOGNNHSODZ-SQQVDAMQSA-N. The full InChI is InChI=1S/C11H12N2O2.C6H5FO/c1-15-10(14)3-2-8-6-9-4-5-12-11(9)13-7-8;7-5-1-3-6(8)4-2-5/h2-3,6-7H,4-5H2,1H3,(H,12,13);1-4,8H/b3-2+;.
What are the key properties of 4-fluorophenol;methyl (E)-3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate?
4-fluorophenol;methyl (E)-3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate has a molecular weight of 316.33 g/mol, XLogP of 2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluorophenol;methyl (E)-3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate is sourced from PubChem (CID 144944933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).