ethyl (E,4S,5R)-5-[(5-bromo-1H-indol-3-yl)methyl]-4-(3-methoxyphenyl)-3-nitro-6-oxohex-2-enoate

C24H23BrN2O6 — CID 139040208

IUPACethyl (E,4S,5R)-5-[(5-bromo-1H-indol-3-yl)methyl]-4-(3-methoxyphenyl)-3-nitro-6-oxohex-2-enoate
SMILESCCOC(=O)/C=C(\[C@H](c1cccc(OC)c1)[C@H](C=O)Cc1c[nH]c2ccc(Br)cc12)[N+](=O)[O-]
InChIInChI=1S/C24H23BrN2O6/c1-3-33-23(29)12-22(27(30)31)24(15-5-4-6-19(10-15)32-2)17(14-28)9-16-13-26-21-8-7-18(25)11-20(16)21/h4-8,10-14,17,24,26H,3,9H2,1-2H3/b22-12+/t17-,24+/m0/s1
InChIKeyMXHCYWDWVWGGFP-WUPKTGBPSA-N
MW515.36 g/mol
LogP4.80
Rot. Bonds10

About ethyl (E,4S,5R)-5-[(5-bromo-1H-indol-3-yl)methyl]-4-(3-methoxyphenyl)-3-nitro-6-oxohex-2-enoate

ethyl (E,4S,5R)-5-[(5-bromo-1H-indol-3-yl)methyl]-4-(3-methoxyphenyl)-3-nitro-6-oxohex-2-enoate (PubChem CID 139040208) has the molecular formula C24H23BrN2O6 and a molecular weight of 515.36 g/mol. Its IUPAC name is ethyl (E,4S,5R)-5-[(5-bromo-1H-indol-3-yl)methyl]-4-(3-methoxyphenyl)-3-nitro-6-oxohex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S,5R)-5-[(5-bromo-1H-indol-3-yl)methyl]-4-(3-methoxyphenyl)-3-nitro-6-oxohex-2-enoate
PubChem CID139040208
Molecular FormulaC24H23BrN2O6
Molecular Weight515.36 g/mol
Exact Mass514.07
IUPAC Nameethyl (E,4S,5R)-5-[(5-bromo-1H-indol-3-yl)methyl]-4-(3-methoxyphenyl)-3-nitro-6-oxohex-2-enoate
SMILESCCOC(=O)/C=C(\[C@H](c1cccc(OC)c1)[C@H](C=O)Cc1c[nH]c2ccc(Br)cc12)[N+](=O)[O-]
InChIInChI=1S/C24H23BrN2O6/c1-3-33-23(29)12-22(27(30)31)24(15-5-4-6-19(10-15)32-2)17(14-28)9-16-13-26-21-8-7-18(25)11-20(16)21/h4-8,10-14,17,24,26H,3,9H2,1-2H3/b22-12+/t17-,24+/m0/s1
InChIKeyMXHCYWDWVWGGFP-WUPKTGBPSA-N
XLogP4.80
TPSA111.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.36
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(3-benzyloxyphenyl)methyl]-5-bromo-indol-3-yl]-N-propyl-acetamide
CID 49775535
ethyl 2-methyl-2-nitro-3-(5-phenylmethoxy-1H-indol-3-yl)propanoate
CID 44719135
tert-butyl (2R,3S)-2-(5-methoxy-1H-indol-3-yl)-3-nitrobutanoate
CID 53376952
ethyl 2-(5-bromo-1H-indol-3-yl)-2-(4-methoxyanilino)acetate
CID 101765441
9-(5-bromo-1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
CID 101893818
9-(5-bromo-1H-indol-3-yl)-2,3,4,9-tetrahydroxanthen-1-one
CID 101893825
ethyl (2S,3R)-3-(4-methylphenyl)-2-nitro-3-(5-phenylmethoxy-1H-indol-3-yl)propanoate
CID 102084590
Diethyl (s)-2-[(5-methoxy-1h-indol-3-yl)-(4-nitrophenyl)methyl]malonate
CID 129759585
Diethyl (s)-2-[(4-bromophenyl)(5-methoxy-1h-indol-3-yl)methyl]malonate
CID 129759759
Ethyl 3-(indol-3-yl)-3-(4-methoxyphenyl)-2-nitro-propanoate
CID 129769117
tert-butyl (2S)-2-(5-methoxy-1H-indol-3-yl)-3-nitro-2-phenylpropanoate
CID 134948934
methyl 2-(5-bromo-1H-indol-3-yl)-2-(4-methoxyanilino)acetate
CID 135008272

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S,5R)-5-[(5-bromo-1H-indol-3-yl)methyl]-4-(3-methoxyphenyl)-3-nitro-6-oxohex-2-enoate?
The IUPAC name of ethyl (E,4S,5R)-5-[(5-bromo-1H-indol-3-yl)methyl]-4-(3-methoxyphenyl)-3-nitro-6-oxohex-2-enoate (CID 139040208) is ethyl (E,4S,5R)-5-[(5-bromo-1H-indol-3-yl)methyl]-4-(3-methoxyphenyl)-3-nitro-6-oxohex-2-enoate.
What is the SMILES notation for ethyl (E,4S,5R)-5-[(5-bromo-1H-indol-3-yl)methyl]-4-(3-methoxyphenyl)-3-nitro-6-oxohex-2-enoate?
The canonical SMILES for ethyl (E,4S,5R)-5-[(5-bromo-1H-indol-3-yl)methyl]-4-(3-methoxyphenyl)-3-nitro-6-oxohex-2-enoate is CCOC(=O)/C=C(\[C@H](c1cccc(OC)c1)[C@H](C=O)Cc1c[nH]c2ccc(Br)cc12)[N+](=O)[O-].
What is the InChIKey of ethyl (E,4S,5R)-5-[(5-bromo-1H-indol-3-yl)methyl]-4-(3-methoxyphenyl)-3-nitro-6-oxohex-2-enoate?
The InChIKey is MXHCYWDWVWGGFP-WUPKTGBPSA-N. The full InChI is InChI=1S/C24H23BrN2O6/c1-3-33-23(29)12-22(27(30)31)24(15-5-4-6-19(10-15)32-2)17(14-28)9-16-13-26-21-8-7-18(25)11-20(16)21/h4-8,10-14,17,24,26H,3,9H2,1-2H3/b22-12+/t17-,24+/m0/s1.
What are the key properties of ethyl (E,4S,5R)-5-[(5-bromo-1H-indol-3-yl)methyl]-4-(3-methoxyphenyl)-3-nitro-6-oxohex-2-enoate?
ethyl (E,4S,5R)-5-[(5-bromo-1H-indol-3-yl)methyl]-4-(3-methoxyphenyl)-3-nitro-6-oxohex-2-enoate has a molecular weight of 515.36 g/mol, XLogP of 4.80, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S,5R)-5-[(5-bromo-1H-indol-3-yl)methyl]-4-(3-methoxyphenyl)-3-nitro-6-oxohex-2-enoate is sourced from PubChem (CID 139040208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).