3-[4-[[2-(3-chlorophenyl)acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide

C24H19ClN4O2 — CID 69376036

IUPAC3-[4-[[2-(3-chlorophenyl)acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
SMILESNC(=O)C(=Cc1c[nH]c2nccc(NC(=O)Cc3cccc(Cl)c3)c12)c1ccccc1
InChIInChI=1S/C24H19ClN4O2/c25-18-8-4-5-15(11-18)12-21(30)29-20-9-10-27-24-22(20)17(14-28-24)13-19(23(26)31)16-6-2-1-3-7-16/h1-11,13-14H,12H2,(H2,26,31)(H2,27,28,29,30)
InChIKeyUPIOGBZJAFOHHA-UHFFFAOYSA-N
MW430.90 g/mol
LogP4.42
Rot. Bonds6

About 3-[4-[[2-(3-chlorophenyl)acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide

3-[4-[[2-(3-chlorophenyl)acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide (PubChem CID 69376036) has the molecular formula C24H19ClN4O2 and a molecular weight of 430.90 g/mol. Its IUPAC name is 3-[4-[[2-(3-chlorophenyl)acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide.

Molecular Properties

Compound Name3-[4-[[2-(3-chlorophenyl)acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
PubChem CID69376036
Molecular FormulaC24H19ClN4O2
Molecular Weight430.90 g/mol
Exact Mass430.12
IUPAC Name3-[4-[[2-(3-chlorophenyl)acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
SMILESNC(=O)C(=Cc1c[nH]c2nccc(NC(=O)Cc3cccc(Cl)c3)c12)c1ccccc1
InChIInChI=1S/C24H19ClN4O2/c25-18-8-4-5-15(11-18)12-21(30)29-20-9-10-27-24-22(20)17(14-28-24)13-19(23(26)31)16-6-2-1-3-7-16/h1-11,13-14H,12H2,(H2,26,31)(H2,27,28,29,30)
InChIKeyUPIOGBZJAFOHHA-UHFFFAOYSA-N
XLogP4.42
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.90
LogP ≤ 54.42
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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Related Compounds

2-phenyl-3-[4-[(2-phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 69375244
2-phenyl-3-[4-[(2-phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
CID 69377292
2-phenyl-3-[4-[(2-thiophen-2-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 139978180
N-[3-[(Z)-3-amino-3-oxo-2-phenylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-phenylbenzamide
CID 69376502
3-[4-(methanesulfonamido)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
CID 69376767
(Z)-2-phenyl-3-[5-[(2-pyridin-3-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 69376197
2-phenyl-3-[4-(4-sulfamoylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 69374343
2-phenyl-3-[6-[(2-pyridin-3-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 69375837
(E)-2-phenyl-3-[4-[(4-phenylbenzoyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
CID 18400731
(E)-3-[5-[(2-naphthalen-2-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
CID 69374205
(E)-3-[4-(3-hydroxyanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid
CID 18400877
(Z)-2-phenyl-3-[4-(piperidine-1-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
CID 69376620

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(3-chlorophenyl)acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide?
The IUPAC name of 3-[4-[[2-(3-chlorophenyl)acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide (CID 69376036) is 3-[4-[[2-(3-chlorophenyl)acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide.
What is the SMILES notation for 3-[4-[[2-(3-chlorophenyl)acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide?
The canonical SMILES for 3-[4-[[2-(3-chlorophenyl)acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide is NC(=O)C(=Cc1c[nH]c2nccc(NC(=O)Cc3cccc(Cl)c3)c12)c1ccccc1.
What is the InChIKey of 3-[4-[[2-(3-chlorophenyl)acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide?
The InChIKey is UPIOGBZJAFOHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O2/c25-18-8-4-5-15(11-18)12-21(30)29-20-9-10-27-24-22(20)17(14-28-24)13-19(23(26)31)16-6-2-1-3-7-16/h1-11,13-14H,12H2,(H2,26,31)(H2,27,28,29,30).
What are the key properties of 3-[4-[[2-(3-chlorophenyl)acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide?
3-[4-[[2-(3-chlorophenyl)acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide has a molecular weight of 430.90 g/mol, XLogP of 4.42, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(3-chlorophenyl)acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide is sourced from PubChem (CID 69376036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).