tert-butyl 3-[(E)-3-[[(3-bromobenzoyl)amino]-propan-2-ylamino]-3-oxoprop-1-enyl]indole-1-carboxylate

C26H28BrN3O4 — CID 71468332

IUPACtert-butyl 3-[(E)-3-[[(3-bromobenzoyl)amino]-propan-2-ylamino]-3-oxoprop-1-enyl]indole-1-carboxylate
SMILESCC(C)N(NC(=O)c1cccc(Br)c1)C(=O)/C=C/c1cn(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C26H28BrN3O4/c1-17(2)30(28-24(32)18-9-8-10-20(27)15-18)23(31)14-13-19-16-29(25(33)34-26(3,4)5)22-12-7-6-11-21(19)22/h6-17H,1-5H3,(H,28,32)/b14-13+
InChIKeyRTGPDWFMPJQWLK-BUHFOSPRSA-N
MW526.43 g/mol
LogP5.78
Rot. Bonds4

About tert-butyl 3-[(E)-3-[[(3-bromobenzoyl)amino]-propan-2-ylamino]-3-oxoprop-1-enyl]indole-1-carboxylate

tert-butyl 3-[(E)-3-[[(3-bromobenzoyl)amino]-propan-2-ylamino]-3-oxoprop-1-enyl]indole-1-carboxylate (PubChem CID 71468332) has the molecular formula C26H28BrN3O4 and a molecular weight of 526.43 g/mol. Its IUPAC name is tert-butyl 3-[(E)-3-[[(3-bromobenzoyl)amino]-propan-2-ylamino]-3-oxoprop-1-enyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(E)-3-[[(3-bromobenzoyl)amino]-propan-2-ylamino]-3-oxoprop-1-enyl]indole-1-carboxylate
PubChem CID71468332
Molecular FormulaC26H28BrN3O4
Molecular Weight526.43 g/mol
Exact Mass525.13
IUPAC Nametert-butyl 3-[(E)-3-[[(3-bromobenzoyl)amino]-propan-2-ylamino]-3-oxoprop-1-enyl]indole-1-carboxylate
SMILESCC(C)N(NC(=O)c1cccc(Br)c1)C(=O)/C=C/c1cn(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C26H28BrN3O4/c1-17(2)30(28-24(32)18-9-8-10-20(27)15-18)23(31)14-13-19-16-29(25(33)34-26(3,4)5)22-12-7-6-11-21(19)22/h6-17H,1-5H3,(H,28,32)/b14-13+
InChIKeyRTGPDWFMPJQWLK-BUHFOSPRSA-N
XLogP5.78
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.43
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[(E)-3-[[(3-bromobenzoyl)amino]-propan-2-ylamino]-3-oxoprop-1-enyl]indole-1-carboxylate 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

tert-butyl 3-[(E)-3-[[2-(3-chlorophenyl)-2-oxoethyl]-propan-2-ylamino]-3-oxoprop-1-enyl]indole-1-carboxylate
CID 160937481
tert-butyl 3-formylindole-1-carboxylate
CID 2764519
tert-butyl 3-[(E)-3-oxo-3-[3-(piperidine-1-carbonyl)anilino]prop-1-enyl]indole-1-carboxylate
CID 71547096
tert-butyl 3-[(Z)-(formylhydrazinylidene)methyl]indole-1-carboxylate
CID 89097908
tert-butyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]indole-1-carboxylate
CID 56969706
tert-butyl 3-(3,5-ditert-butylphenyl)indole-1-carboxylate
CID 175951991
tert-butyl 3-(3-phenylphenyl)indole-1-carboxylate
CID 150096513
dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanedioate
CID 102052220
3-bromo-N-(3,3-dimethylbutan-2-yl)benzamide
CID 3434311
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 3-acetylindole-1-carboxylate
CID 14593498
tert-butyl 3-(2-formamidopropyl)indole-1-carboxylate
CID 166490368

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(E)-3-[[(3-bromobenzoyl)amino]-propan-2-ylamino]-3-oxoprop-1-enyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(E)-3-[[(3-bromobenzoyl)amino]-propan-2-ylamino]-3-oxoprop-1-enyl]indole-1-carboxylate (CID 71468332) is tert-butyl 3-[(E)-3-[[(3-bromobenzoyl)amino]-propan-2-ylamino]-3-oxoprop-1-enyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(E)-3-[[(3-bromobenzoyl)amino]-propan-2-ylamino]-3-oxoprop-1-enyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(E)-3-[[(3-bromobenzoyl)amino]-propan-2-ylamino]-3-oxoprop-1-enyl]indole-1-carboxylate is CC(C)N(NC(=O)c1cccc(Br)c1)C(=O)/C=C/c1cn(C(=O)OC(C)(C)C)c2ccccc12.
What is the InChIKey of tert-butyl 3-[(E)-3-[[(3-bromobenzoyl)amino]-propan-2-ylamino]-3-oxoprop-1-enyl]indole-1-carboxylate?
The InChIKey is RTGPDWFMPJQWLK-BUHFOSPRSA-N. The full InChI is InChI=1S/C26H28BrN3O4/c1-17(2)30(28-24(32)18-9-8-10-20(27)15-18)23(31)14-13-19-16-29(25(33)34-26(3,4)5)22-12-7-6-11-21(19)22/h6-17H,1-5H3,(H,28,32)/b14-13+.
What are the key properties of tert-butyl 3-[(E)-3-[[(3-bromobenzoyl)amino]-propan-2-ylamino]-3-oxoprop-1-enyl]indole-1-carboxylate?
tert-butyl 3-[(E)-3-[[(3-bromobenzoyl)amino]-propan-2-ylamino]-3-oxoprop-1-enyl]indole-1-carboxylate has a molecular weight of 526.43 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(E)-3-[[(3-bromobenzoyl)amino]-propan-2-ylamino]-3-oxoprop-1-enyl]indole-1-carboxylate is sourced from PubChem (CID 71468332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).