ethyl (E)-3-[4-[(3-bromo-1H-indole-2-carbonyl)amino]phenyl]prop-2-enoate

C20H17BrN2O3 — CID 94136409

IUPACethyl (E)-3-[4-[(3-bromo-1H-indole-2-carbonyl)amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)c2[nH]c3ccccc3c2Br)cc1
InChIInChI=1S/C20H17BrN2O3/c1-2-26-17(24)12-9-13-7-10-14(11-8-13)22-20(25)19-18(21)15-5-3-4-6-16(15)23-19/h3-12,23H,2H2,1H3,(H,22,25)/b12-9+
InChIKeySFXWBZRJRFKTKC-FMIVXFBMSA-N
MW413.27 g/mol
LogP4.76
Rot. Bonds5

About ethyl (E)-3-[4-[(3-bromo-1H-indole-2-carbonyl)amino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[(3-bromo-1H-indole-2-carbonyl)amino]phenyl]prop-2-enoate (PubChem CID 94136409) has the molecular formula C20H17BrN2O3 and a molecular weight of 413.27 g/mol. Its IUPAC name is ethyl (E)-3-[4-[(3-bromo-1H-indole-2-carbonyl)amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[(3-bromo-1H-indole-2-carbonyl)amino]phenyl]prop-2-enoate
PubChem CID94136409
Molecular FormulaC20H17BrN2O3
Molecular Weight413.27 g/mol
Exact Mass412.04
IUPAC Nameethyl (E)-3-[4-[(3-bromo-1H-indole-2-carbonyl)amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)c2[nH]c3ccccc3c2Br)cc1
InChIInChI=1S/C20H17BrN2O3/c1-2-26-17(24)12-9-13-7-10-14(11-8-13)22-20(25)19-18(21)15-5-3-4-6-16(15)23-19/h3-12,23H,2H2,1H3,(H,22,25)/b12-9+
InChIKeySFXWBZRJRFKTKC-FMIVXFBMSA-N
XLogP4.76
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.27
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[4-[(3-bromo-1H-indole-2-carbonyl)amino]phenyl]prop-2-enoate 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

N-(4-acetamidophenyl)-3-bromo-1H-indole-2-carboxamide
CID 47037294
ethyl (E)-3-[4-(naphthalene-1-carbonylamino)phenyl]prop-2-enoate
CID 27902050
ethyl 5-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 27902152
ethyl (E)-3-[4-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]phenyl]prop-2-enoate
CID 27902250
ethyl (E)-3-[4-[[2-(2-methylphenyl)acetyl]amino]phenyl]prop-2-enoate
CID 27902551
methyl 3-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]benzoate
CID 55759537
ethyl (E)-3-[4-[(3-acetamidobenzoyl)amino]phenyl]prop-2-enoate
CID 27902085
3-bromo-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-indole-2-carboxamide
CID 49422928
ethyl (E)-3-[4-[(4-propan-2-ylbenzoyl)amino]phenyl]prop-2-enoate
CID 27901978
ethyl 3-[4-[(2-methyl-2-phenylpropanoyl)amino]phenyl]prop-2-enoate
CID 74542837
ethyl 3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate
CID 58866370
ethyl (E)-3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate
CID 66931798

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[(3-bromo-1H-indole-2-carbonyl)amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[(3-bromo-1H-indole-2-carbonyl)amino]phenyl]prop-2-enoate (CID 94136409) is ethyl (E)-3-[4-[(3-bromo-1H-indole-2-carbonyl)amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[(3-bromo-1H-indole-2-carbonyl)amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[(3-bromo-1H-indole-2-carbonyl)amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=O)c2[nH]c3ccccc3c2Br)cc1.
What is the InChIKey of ethyl (E)-3-[4-[(3-bromo-1H-indole-2-carbonyl)amino]phenyl]prop-2-enoate?
The InChIKey is SFXWBZRJRFKTKC-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H17BrN2O3/c1-2-26-17(24)12-9-13-7-10-14(11-8-13)22-20(25)19-18(21)15-5-3-4-6-16(15)23-19/h3-12,23H,2H2,1H3,(H,22,25)/b12-9+.
What are the key properties of ethyl (E)-3-[4-[(3-bromo-1H-indole-2-carbonyl)amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[(3-bromo-1H-indole-2-carbonyl)amino]phenyl]prop-2-enoate has a molecular weight of 413.27 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[(3-bromo-1H-indole-2-carbonyl)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 94136409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).