1-[4-(1-benzofuran-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]prop-2-en-1-one

C19H20N2O3 — CID 172889664

IUPAC1-[4-(1-benzofuran-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC2C1CCCN2C(=O)c1cc2ccccc2o1
InChIInChI=1S/C19H20N2O3/c1-2-18(22)20-11-9-15-14(20)7-5-10-21(15)19(23)17-12-13-6-3-4-8-16(13)24-17/h2-4,6,8,12,14-15H,1,5,7,9-11H2
InChIKeyGWNQWXQBFOFPBE-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.82
Rot. Bonds2

About 1-[4-(1-benzofuran-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]prop-2-en-1-one

1-[4-(1-benzofuran-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]prop-2-en-1-one (PubChem CID 172889664) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 1-[4-(1-benzofuran-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(1-benzofuran-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]prop-2-en-1-one
PubChem CID172889664
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name1-[4-(1-benzofuran-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC2C1CCCN2C(=O)c1cc2ccccc2o1
InChIInChI=1S/C19H20N2O3/c1-2-18(22)20-11-9-15-14(20)7-5-10-21(15)19(23)17-12-13-6-3-4-8-16(13)24-17/h2-4,6,8,12,14-15H,1,5,7,9-11H2
InChIKeyGWNQWXQBFOFPBE-UHFFFAOYSA-N
XLogP2.82
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-(1-benzofuran-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

1-benzofuran-2-yl-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484568
1-(1-benzofuran-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79363980
[(4aR,7R,7aS)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1-benzofuran-2-yl)methanone
CID 124869693
1-benzofuran-2-yl-(3-bromopiperidin-1-yl)methanone
CID 80660959
[(3aR,7R,7aR)-7-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(1-benzofuran-2-yl)methanone
CID 124788545
1-benzofuran-2-yl-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 2563679
1-benzofuran-2-yl-[(3S,6R,7R)-1,4-diazatricyclo[4.3.1.03,7]decan-4-yl]methanone
CID 118580449
1-benzofuran-2-yl-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102787419
[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(1-benzofuran-2-yl)methanone
CID 40921065
1-benzofuran-2-yl-[(2S)-2-pyridin-4-ylazepan-1-yl]methanone
CID 94249820
1-benzofuran-2-yl-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 95978326
1-benzofuran-2-yl-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 120949540

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-benzofuran-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-(1-benzofuran-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]prop-2-en-1-one (CID 172889664) is 1-[4-(1-benzofuran-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-(1-benzofuran-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-(1-benzofuran-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC2C1CCCN2C(=O)c1cc2ccccc2o1.
What is the InChIKey of 1-[4-(1-benzofuran-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]prop-2-en-1-one?
The InChIKey is GWNQWXQBFOFPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-2-18(22)20-11-9-15-14(20)7-5-10-21(15)19(23)17-12-13-6-3-4-8-16(13)24-17/h2-4,6,8,12,14-15H,1,5,7,9-11H2.
What are the key properties of 1-[4-(1-benzofuran-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]prop-2-en-1-one?
1-[4-(1-benzofuran-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]prop-2-en-1-one has a molecular weight of 324.38 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-benzofuran-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172889664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).