N-[3-[(E)-3-[benzyl(ethyl)amino]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide

C26H24N4O2 — CID 71001378

IUPACN-[3-[(E)-3-[benzyl(ethyl)amino]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
SMILESCCN(Cc1ccccc1)C(=O)/C=C/c1c[nH]c2ncc(NC(=O)c3ccccc3)cc12
InChIInChI=1S/C26H24N4O2/c1-2-30(18-19-9-5-3-6-10-19)24(31)14-13-21-16-27-25-23(21)15-22(17-28-25)29-26(32)20-11-7-4-8-12-20/h3-17H,2,18H2,1H3,(H,27,28)(H,29,32)/b14-13+
InChIKeyKNQLGEUHJLLGAQ-BUHFOSPRSA-N
MW424.50 g/mol
LogP4.88
Rot. Bonds7

About N-[3-[(E)-3-[benzyl(ethyl)amino]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide

N-[3-[(E)-3-[benzyl(ethyl)amino]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide (PubChem CID 71001378) has the molecular formula C26H24N4O2 and a molecular weight of 424.50 g/mol. Its IUPAC name is N-[3-[(E)-3-[benzyl(ethyl)amino]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide.

Molecular Properties

Compound NameN-[3-[(E)-3-[benzyl(ethyl)amino]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
PubChem CID71001378
Molecular FormulaC26H24N4O2
Molecular Weight424.50 g/mol
Exact Mass424.19
IUPAC NameN-[3-[(E)-3-[benzyl(ethyl)amino]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
SMILESCCN(Cc1ccccc1)C(=O)/C=C/c1c[nH]c2ncc(NC(=O)c3ccccc3)cc12
InChIInChI=1S/C26H24N4O2/c1-2-30(18-19-9-5-3-6-10-19)24(31)14-13-21-16-27-25-23(21)15-22(17-28-25)29-26(32)20-11-7-4-8-12-20/h3-17H,2,18H2,1H3,(H,27,28)(H,29,32)/b14-13+
InChIKeyKNQLGEUHJLLGAQ-BUHFOSPRSA-N
XLogP4.88
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.88
H-Bond Donors ≤ 52
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-phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
CID 69011596
5-benzamido-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 11313743
5-benzamido-N-benzyl-N-ethyl-2-piperazin-1-ylpyridine-3-carboxamide
CID 53108476
3-[5-[[2-(4-acetamidophenyl)acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
CID 69376268
(E)-N-benzyl-N-but-3-enyl-3-(1H-indol-3-yl)prop-2-enamide
CID 122205082
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
N-(3H-benzimidazol-5-yl)-N'-benzyl-N'-ethyloxamide
CID 108523245
[3-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamic acid
CID 122553730
(E)-N-benzyl-3-(3,4-dimethoxyphenyl)-N-ethylprop-2-enamide
CID 6057475
N-[6-[benzyl(ethyl)amino]-3-pyridinyl]-4-methylbenzamide
CID 113012579
(E)-3-[5-[(2-naphthalen-2-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
CID 69374205
3-benzamido-N-benzyl-N-methylbenzamide
CID 3936845

Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-3-[benzyl(ethyl)amino]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide?
The IUPAC name of N-[3-[(E)-3-[benzyl(ethyl)amino]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide (CID 71001378) is N-[3-[(E)-3-[benzyl(ethyl)amino]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide.
What is the SMILES notation for N-[3-[(E)-3-[benzyl(ethyl)amino]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide?
The canonical SMILES for N-[3-[(E)-3-[benzyl(ethyl)amino]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide is CCN(Cc1ccccc1)C(=O)/C=C/c1c[nH]c2ncc(NC(=O)c3ccccc3)cc12.
What is the InChIKey of N-[3-[(E)-3-[benzyl(ethyl)amino]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide?
The InChIKey is KNQLGEUHJLLGAQ-BUHFOSPRSA-N. The full InChI is InChI=1S/C26H24N4O2/c1-2-30(18-19-9-5-3-6-10-19)24(31)14-13-21-16-27-25-23(21)15-22(17-28-25)29-26(32)20-11-7-4-8-12-20/h3-17H,2,18H2,1H3,(H,27,28)(H,29,32)/b14-13+.
What are the key properties of N-[3-[(E)-3-[benzyl(ethyl)amino]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide?
N-[3-[(E)-3-[benzyl(ethyl)amino]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide has a molecular weight of 424.50 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(E)-3-[benzyl(ethyl)amino]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide is sourced from PubChem (CID 71001378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).