(E)-3-[5-[(2-naphthalen-2-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide

C28H22N4O2 — CID 69374205

IUPAC(E)-3-[5-[(2-naphthalen-2-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
SMILESNC(=O)/C(=C/c1c[nH]c2ncc(NC(=O)Cc3ccc4ccccc4c3)cc12)c1ccccc1
InChIInChI=1S/C28H22N4O2/c29-27(34)24(20-7-2-1-3-8-20)14-22-16-30-28-25(22)15-23(17-31-28)32-26(33)13-18-10-11-19-6-4-5-9-21(19)12-18/h1-12,14-17H,13H2,(H2,29,34)(H,30,31)(H,32,33)/b24-14+
InChIKeyNRSHYVIQSPVQPN-ZVHZXABRSA-N
MW446.51 g/mol
LogP4.92
Rot. Bonds6

About (E)-3-[5-[(2-naphthalen-2-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide

(E)-3-[5-[(2-naphthalen-2-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide (PubChem CID 69374205) has the molecular formula C28H22N4O2 and a molecular weight of 446.51 g/mol. Its IUPAC name is (E)-3-[5-[(2-naphthalen-2-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-[(2-naphthalen-2-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
PubChem CID69374205
Molecular FormulaC28H22N4O2
Molecular Weight446.51 g/mol
Exact Mass446.17
IUPAC Name(E)-3-[5-[(2-naphthalen-2-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
SMILESNC(=O)/C(=C/c1c[nH]c2ncc(NC(=O)Cc3ccc4ccccc4c3)cc12)c1ccccc1
InChIInChI=1S/C28H22N4O2/c29-27(34)24(20-7-2-1-3-8-20)14-22-16-30-28-25(22)15-23(17-31-28)32-26(33)13-18-10-11-19-6-4-5-9-21(19)12-18/h1-12,14-17H,13H2,(H2,29,34)(H,30,31)(H,32,33)/b24-14+
InChIKeyNRSHYVIQSPVQPN-ZVHZXABRSA-N
XLogP4.92
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.92
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

3-[5-[[2-(4-acetamidophenyl)acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
CID 69376268
(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-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide
CID 69376484
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
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
3-[5-[(3-hydroxyphenyl)carbamoylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
CID 69375210
(E)-3-(5-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide
CID 18400956
(Z)-2-(3-chloro-4-hydroxyphenyl)-3-[6-[(2-naphthalen-2-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 69377367
3-[5-[(2-phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
CID 69011596
2-phenyl-3-[6-[(2-pyridin-3-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 69375837
3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid
CID 69377019

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(2-naphthalen-2-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide?
The IUPAC name of (E)-3-[5-[(2-naphthalen-2-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide (CID 69374205) is (E)-3-[5-[(2-naphthalen-2-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide.
What is the SMILES notation for (E)-3-[5-[(2-naphthalen-2-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide?
The canonical SMILES for (E)-3-[5-[(2-naphthalen-2-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide is NC(=O)/C(=C/c1c[nH]c2ncc(NC(=O)Cc3ccc4ccccc4c3)cc12)c1ccccc1.
What is the InChIKey of (E)-3-[5-[(2-naphthalen-2-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide?
The InChIKey is NRSHYVIQSPVQPN-ZVHZXABRSA-N. The full InChI is InChI=1S/C28H22N4O2/c29-27(34)24(20-7-2-1-3-8-20)14-22-16-30-28-25(22)15-23(17-31-28)32-26(33)13-18-10-11-19-6-4-5-9-21(19)12-18/h1-12,14-17H,13H2,(H2,29,34)(H,30,31)(H,32,33)/b24-14+.
What are the key properties of (E)-3-[5-[(2-naphthalen-2-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide?
(E)-3-[5-[(2-naphthalen-2-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide has a molecular weight of 446.51 g/mol, XLogP of 4.92, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(2-naphthalen-2-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide is sourced from PubChem (CID 69374205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).