[3-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamic acid

C20H21N5O3 — CID 122553730

IUPAC[3-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamic acid
SMILESCN(C)C/C=C/C(=O)Nc1ccccc1-c1c[nH]c2ncc(NC(=O)O)cc12
InChIInChI=1S/C20H21N5O3/c1-25(2)9-5-8-18(26)24-17-7-4-3-6-14(17)16-12-22-19-15(16)10-13(11-21-19)23-20(27)28/h3-8,10-12,23H,9H2,1-2H3,(H,21,22)(H,24,26)(H,27,28)/b8-5+
InChIKeyVMDIXODSRYSOFF-VMPITWQZSA-N
MW379.42 g/mol
LogP3.38
Rot. Bonds6

About [3-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamic acid

[3-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamic acid (PubChem CID 122553730) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is [3-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamic acid.

Molecular Properties

Compound Name[3-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamic acid
PubChem CID122553730
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name[3-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamic acid
SMILESCN(C)C/C=C/C(=O)Nc1ccccc1-c1c[nH]c2ncc(NC(=O)O)cc12
InChIInChI=1S/C20H21N5O3/c1-25(2)9-5-8-18(26)24-17-7-4-3-6-14(17)16-12-22-19-15(16)10-13(11-21-19)23-20(27)28/h3-8,10-12,23H,9H2,1-2H3,(H,21,22)(H,24,26)(H,27,28)/b8-5+
InChIKeyVMDIXODSRYSOFF-VMPITWQZSA-N
XLogP3.38
TPSA110.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-[5-[3-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide
CID 135237798
4-(dimethylamino)-N-phenylbut-2-enamide
CID 72514761
(E)-4-(dimethylamino)-N-[5-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]but-2-enamide
CID 122421593
(E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide
CID 135238352
(E)-4-(dimethylamino)-N-[3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide
CID 135238179
(E)-4-(dimethylamino)-N-(6-methyl-3-pyridinyl)but-2-enamide
CID 153303846
(E)-4-(dimethylamino)-N-[3-methoxy-5-[3-[6-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide
CID 122421589
(E)-4-(dimethylamino)-N-[3-[3-(6-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide
CID 148773137
(E)-4-(dimethylamino)-N-(3-methylphenyl)but-2-enamide
CID 118034064
(E)-N-[3-[3-(7H-cyclopenta[b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-4-(dimethylamino)but-2-enamide
CID 135253578
(E)-N-(4-anilinoquinazolin-6-yl)-4-(dimethylamino)but-2-enamide
CID 69317465
(E)-4-(dimethylamino)-N-[4-(3-furo[2,3-b]pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-6-methoxy-2-pyridinyl]but-2-enamide
CID 122421498

Frequently Asked Questions

What is the IUPAC name of [3-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamic acid?
The IUPAC name of [3-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamic acid (CID 122553730) is [3-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamic acid.
What is the SMILES notation for [3-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamic acid?
The canonical SMILES for [3-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamic acid is CN(C)C/C=C/C(=O)Nc1ccccc1-c1c[nH]c2ncc(NC(=O)O)cc12.
What is the InChIKey of [3-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamic acid?
The InChIKey is VMDIXODSRYSOFF-VMPITWQZSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-25(2)9-5-8-18(26)24-17-7-4-3-6-14(17)16-12-22-19-15(16)10-13(11-21-19)23-20(27)28/h3-8,10-12,23H,9H2,1-2H3,(H,21,22)(H,24,26)(H,27,28)/b8-5+.
What are the key properties of [3-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamic acid?
[3-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamic acid has a molecular weight of 379.42 g/mol, XLogP of 3.38, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamic acid is sourced from PubChem (CID 122553730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).