5-bromo-N-[3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxo-1-phenylprop-1-en-2-yl]furan-2-carboxamide

C25H22BrN3O3 — CID 3913152

IUPAC5-bromo-N-[3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxo-1-phenylprop-1-en-2-yl]furan-2-carboxamide
SMILESCc1[nH]c2ccccc2c1CCNC(=O)C(=Cc1ccccc1)NC(=O)c1ccc(Br)o1
InChIInChI=1S/C25H22BrN3O3/c1-16-18(19-9-5-6-10-20(19)28-16)13-14-27-24(30)21(15-17-7-3-2-4-8-17)29-25(31)22-11-12-23(26)32-22/h2-12,15,28H,13-14H2,1H3,(H,27,30)(H,29,31)
InChIKeySYHDSEXCZNBVTR-UHFFFAOYSA-N
MW492.37 g/mol
LogP4.96
Rot. Bonds7

About 5-bromo-N-[3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxo-1-phenylprop-1-en-2-yl]furan-2-carboxamide

5-bromo-N-[3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxo-1-phenylprop-1-en-2-yl]furan-2-carboxamide (PubChem CID 3913152) has the molecular formula C25H22BrN3O3 and a molecular weight of 492.37 g/mol. Its IUPAC name is 5-bromo-N-[3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxo-1-phenylprop-1-en-2-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxo-1-phenylprop-1-en-2-yl]furan-2-carboxamide
PubChem CID3913152
Molecular FormulaC25H22BrN3O3
Molecular Weight492.37 g/mol
Exact Mass491.08
IUPAC Name5-bromo-N-[3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxo-1-phenylprop-1-en-2-yl]furan-2-carboxamide
SMILESCc1[nH]c2ccccc2c1CCNC(=O)C(=Cc1ccccc1)NC(=O)c1ccc(Br)o1
InChIInChI=1S/C25H22BrN3O3/c1-16-18(19-9-5-6-10-20(19)28-16)13-14-27-24(30)21(15-17-7-3-2-4-8-17)29-25(31)22-11-12-23(26)32-22/h2-12,15,28H,13-14H2,1H3,(H,27,30)(H,29,31)
InChIKeySYHDSEXCZNBVTR-UHFFFAOYSA-N
XLogP4.96
TPSA87.13 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.37
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxo-1-phenylprop-1-en-2-yl]-3-nitrobenzamide
CID 3533805
5-bromo-N-[(2-methyl-1H-indol-3-yl)methyl]furan-2-carboxamide
CID 110794088
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-bromobenzamide
CID 5293625
N-[1-(4-chlorophenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 5124363
2-(2-methyl-1H-indol-3-yl)ethylcarbamic acid
CID 115171128
4-butoxy-N-[1-(4-chlorophenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide
CID 5165671
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-2-chlorobenzamide
CID 5293614
(Z)-2-fluoro-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide
CID 53302619
(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-phenylprop-2-enoate
CID 7375615
N-[1-(4-methoxyphenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-3-nitrobenzamide
CID 4521764
4-(hydroxymethyl)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]benzamide
CID 54776348
1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-phenylurea
CID 110775881

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxo-1-phenylprop-1-en-2-yl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxo-1-phenylprop-1-en-2-yl]furan-2-carboxamide (CID 3913152) is 5-bromo-N-[3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxo-1-phenylprop-1-en-2-yl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxo-1-phenylprop-1-en-2-yl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxo-1-phenylprop-1-en-2-yl]furan-2-carboxamide is Cc1[nH]c2ccccc2c1CCNC(=O)C(=Cc1ccccc1)NC(=O)c1ccc(Br)o1.
What is the InChIKey of 5-bromo-N-[3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxo-1-phenylprop-1-en-2-yl]furan-2-carboxamide?
The InChIKey is SYHDSEXCZNBVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN3O3/c1-16-18(19-9-5-6-10-20(19)28-16)13-14-27-24(30)21(15-17-7-3-2-4-8-17)29-25(31)22-11-12-23(26)32-22/h2-12,15,28H,13-14H2,1H3,(H,27,30)(H,29,31).
What are the key properties of 5-bromo-N-[3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxo-1-phenylprop-1-en-2-yl]furan-2-carboxamide?
5-bromo-N-[3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxo-1-phenylprop-1-en-2-yl]furan-2-carboxamide has a molecular weight of 492.37 g/mol, XLogP of 4.96, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxo-1-phenylprop-1-en-2-yl]furan-2-carboxamide is sourced from PubChem (CID 3913152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).