ethyl 4-[3-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]buta-1,3-dien-2-yl]benzoate

C33H33BrN2O3 — CID 89285676

IUPACethyl 4-[3-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]buta-1,3-dien-2-yl]benzoate
SMILESC=C(Cn1c(C)c(C)c2cc(C(=O)N[C@@H](C)c3ccc(Br)cc3)ccc21)C(=C)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C33H33BrN2O3/c1-7-39-33(38)27-10-8-25(9-11-27)21(3)20(2)19-36-24(6)22(4)30-18-28(14-17-31(30)36)32(37)35-23(5)26-12-15-29(34)16-13-26/h8-18,23H,2-3,7,19H2,1,4-6H3,(H,35,37)/t23-/m0/s1
InChIKeyPYUZUUKSQAWKSG-QHCPKHFHSA-N
MW585.54 g/mol
LogP7.96
Rot. Bonds9

About ethyl 4-[3-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]buta-1,3-dien-2-yl]benzoate

ethyl 4-[3-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]buta-1,3-dien-2-yl]benzoate (PubChem CID 89285676) has the molecular formula C33H33BrN2O3 and a molecular weight of 585.54 g/mol. Its IUPAC name is ethyl 4-[3-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]buta-1,3-dien-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]buta-1,3-dien-2-yl]benzoate
PubChem CID89285676
Molecular FormulaC33H33BrN2O3
Molecular Weight585.54 g/mol
Exact Mass584.17
IUPAC Nameethyl 4-[3-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]buta-1,3-dien-2-yl]benzoate
SMILESC=C(Cn1c(C)c(C)c2cc(C(=O)N[C@@H](C)c3ccc(Br)cc3)ccc21)C(=C)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C33H33BrN2O3/c1-7-39-33(38)27-10-8-25(9-11-27)21(3)20(2)19-36-24(6)22(4)30-18-28(14-17-31(30)36)32(37)35-23(5)26-12-15-29(34)16-13-26/h8-18,23H,2-3,7,19H2,1,4-6H3,(H,35,37)/t23-/m0/s1
InChIKeyPYUZUUKSQAWKSG-QHCPKHFHSA-N
XLogP7.96
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.54
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(4-bromophenyl)ethanamine;1-[[2-(4-ethoxycarbonylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;ethyl 4-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
CID 159597186
ethyl 3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
CID 71099458
N-[(1S)-1-(4-bromophenyl)ethyl]-2,3-dimethyl-1-[[3-[(2S)-1-oxopropan-2-yl]oxyphenyl]methyl]indole-5-carboxamide
CID 89283451
tert-butyl 2-[4-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]-5-methylbenzoate
CID 126554014
2-[5-[[5-[1-(4-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]hexa-1,3,5-trien-3-yloxy]propanoic acid
CID 123624687
N-[(1S)-1-(4-bromophenyl)ethyl]-1-[[4-(2-methanimidoylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxamide
CID 118464367
ethyl 3-[1-(4-bromophenyl)ethylcarbamoyl]-5-nitrobenzoate
CID 112761901
ethyl 4-(1-benzamidoethyl)benzoate
CID 164679165
2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 157126623
N-[(1S)-1-(4-bromophenyl)ethyl]-4-ethoxy-3-methylbenzamide
CID 28558276
2-[3-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
CID 71075615
1-[[4-(2-aminophenyl)phenyl]methyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]-2,3-dimethylindole-5-carboxamide
CID 89283003

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]buta-1,3-dien-2-yl]benzoate?
The IUPAC name of ethyl 4-[3-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]buta-1,3-dien-2-yl]benzoate (CID 89285676) is ethyl 4-[3-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]buta-1,3-dien-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]buta-1,3-dien-2-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]buta-1,3-dien-2-yl]benzoate is C=C(Cn1c(C)c(C)c2cc(C(=O)N[C@@H](C)c3ccc(Br)cc3)ccc21)C(=C)c1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[3-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]buta-1,3-dien-2-yl]benzoate?
The InChIKey is PYUZUUKSQAWKSG-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H33BrN2O3/c1-7-39-33(38)27-10-8-25(9-11-27)21(3)20(2)19-36-24(6)22(4)30-18-28(14-17-31(30)36)32(37)35-23(5)26-12-15-29(34)16-13-26/h8-18,23H,2-3,7,19H2,1,4-6H3,(H,35,37)/t23-/m0/s1.
What are the key properties of ethyl 4-[3-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]buta-1,3-dien-2-yl]benzoate?
ethyl 4-[3-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]buta-1,3-dien-2-yl]benzoate has a molecular weight of 585.54 g/mol, XLogP of 7.96, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]buta-1,3-dien-2-yl]benzoate is sourced from PubChem (CID 89285676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).