(E)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide

C25H23N3O2 — CID 134138526

IUPAC(E)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide
SMILESC[C@@H](NC(=O)/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)[C@@H](O)c1ccccc1
InChIInChI=1S/C25H23N3O2/c1-17(24(30)20-10-6-3-7-11-20)28-23(29)13-12-18-14-21-22(16-27-25(21)26-15-18)19-8-4-2-5-9-19/h2-17,24,30H,1H3,(H,26,27)(H,28,29)/b13-12+/t17-,24-/m1/s1
InChIKeyLHOQGWQNUGSEBJ-ZQINLGPMSA-N
MW397.48 g/mol
LogP4.48
Rot. Bonds6

About (E)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide

(E)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide (PubChem CID 134138526) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is (E)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide
PubChem CID134138526
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC Name(E)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide
SMILESC[C@@H](NC(=O)/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)[C@@H](O)c1ccccc1
InChIInChI=1S/C25H23N3O2/c1-17(24(30)20-10-6-3-7-11-20)28-23(29)13-12-18-14-21-22(16-27-25(21)26-15-18)19-8-4-2-5-9-19/h2-17,24,30H,1H3,(H,26,27)(H,28,29)/b13-12+/t17-,24-/m1/s1
InChIKeyLHOQGWQNUGSEBJ-ZQINLGPMSA-N
XLogP4.48
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.48
H-Bond Donors ≤ 53
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)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide (CID 134138526) is (E)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide is C[C@@H](NC(=O)/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)[C@@H](O)c1ccccc1.
What is the InChIKey of (E)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide?
The InChIKey is LHOQGWQNUGSEBJ-ZQINLGPMSA-N. The full InChI is InChI=1S/C25H23N3O2/c1-17(24(30)20-10-6-3-7-11-20)28-23(29)13-12-18-14-21-22(16-27-25(21)26-15-18)19-8-4-2-5-9-19/h2-17,24,30H,1H3,(H,26,27)(H,28,29)/b13-12+/t17-,24-/m1/s1.
What are the key properties of (E)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide?
(E)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide has a molecular weight of 397.48 g/mol, XLogP of 4.48, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide is sourced from PubChem (CID 134138526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).