3-[5-[(3-hydroxyphenyl)carbamoylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide

C23H19N5O3 — CID 69375210

IUPAC3-[5-[(3-hydroxyphenyl)carbamoylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
SMILESNC(=O)C(=Cc1c[nH]c2ncc(NC(=O)Nc3cccc(O)c3)cc12)c1ccccc1
InChIInChI=1S/C23H19N5O3/c24-21(30)19(14-5-2-1-3-6-14)9-15-12-25-22-20(15)11-17(13-26-22)28-23(31)27-16-7-4-8-18(29)10-16/h1-13,29H,(H2,24,30)(H,25,26)(H2,27,28,31)
InChIKeyRTKVSZRUSUNUEV-UHFFFAOYSA-N
MW413.44 g/mol
LogP3.94
Rot. Bonds5

About 3-[5-[(3-hydroxyphenyl)carbamoylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide

3-[5-[(3-hydroxyphenyl)carbamoylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide (PubChem CID 69375210) has the molecular formula C23H19N5O3 and a molecular weight of 413.44 g/mol. Its IUPAC name is 3-[5-[(3-hydroxyphenyl)carbamoylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide.

Molecular Properties

Compound Name3-[5-[(3-hydroxyphenyl)carbamoylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
PubChem CID69375210
Molecular FormulaC23H19N5O3
Molecular Weight413.44 g/mol
Exact Mass413.15
IUPAC Name3-[5-[(3-hydroxyphenyl)carbamoylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
SMILESNC(=O)C(=Cc1c[nH]c2ncc(NC(=O)Nc3cccc(O)c3)cc12)c1ccccc1
InChIInChI=1S/C23H19N5O3/c24-21(30)19(14-5-2-1-3-6-14)9-15-12-25-22-20(15)11-17(13-26-22)28-23(31)27-16-7-4-8-18(29)10-16/h1-13,29H,(H2,24,30)(H,25,26)(H2,27,28,31)
InChIKeyRTKVSZRUSUNUEV-UHFFFAOYSA-N
XLogP3.94
TPSA133.13 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 53.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide
CID 69376484
tert-butyl N-[3-[(Z)-3-amino-3-oxo-2-phenylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 69377561
tert-butyl N-[3-(3-amino-3-oxo-2-phenylprop-1-enyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 69377566
(E)-3-(5-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide
CID 18400956
(E)-3-[5-[(2-naphthalen-2-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
CID 69374205
(Z)-2-phenyl-3-[5-[(2-pyridin-3-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 69376197
3-[5-[[2-(4-acetamidophenyl)acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
CID 69376268
N-[3-(3-amino-3-oxo-2-phenylprop-1-enyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide
CID 87801803
3-[5-[[2-[4-(3-hydroxy-2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
CID 69374513
3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid
CID 69377019
(Z)-2-phenyl-3-[5-(pyrrolidine-1-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
CID 69377179
3-[5-(methanesulfonamido)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid
CID 69375115

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3-hydroxyphenyl)carbamoylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide?
The IUPAC name of 3-[5-[(3-hydroxyphenyl)carbamoylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide (CID 69375210) is 3-[5-[(3-hydroxyphenyl)carbamoylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide.
What is the SMILES notation for 3-[5-[(3-hydroxyphenyl)carbamoylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide?
The canonical SMILES for 3-[5-[(3-hydroxyphenyl)carbamoylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide is NC(=O)C(=Cc1c[nH]c2ncc(NC(=O)Nc3cccc(O)c3)cc12)c1ccccc1.
What is the InChIKey of 3-[5-[(3-hydroxyphenyl)carbamoylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide?
The InChIKey is RTKVSZRUSUNUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O3/c24-21(30)19(14-5-2-1-3-6-14)9-15-12-25-22-20(15)11-17(13-26-22)28-23(31)27-16-7-4-8-18(29)10-16/h1-13,29H,(H2,24,30)(H,25,26)(H2,27,28,31).
What are the key properties of 3-[5-[(3-hydroxyphenyl)carbamoylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide?
3-[5-[(3-hydroxyphenyl)carbamoylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide has a molecular weight of 413.44 g/mol, XLogP of 3.94, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3-hydroxyphenyl)carbamoylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide is sourced from PubChem (CID 69375210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).