5-bromo-3-hydroxy-1-methyl-3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]indol-2-one

C18H15BrN2O5 — CID 17138995

IUPAC5-bromo-3-hydroxy-1-methyl-3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]indol-2-one
SMILESCc1ccc(C(=O)CC2(O)C(=O)N(C)c3ccc(Br)cc32)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15BrN2O5/c1-10-3-4-11(7-15(10)21(25)26)16(22)9-18(24)13-8-12(19)5-6-14(13)20(2)17(18)23/h3-8,24H,9H2,1-2H3
InChIKeySHGOMXJPGUKLFO-UHFFFAOYSA-N
MW419.23 g/mol
LogP3.10
Rot. Bonds4

About 5-bromo-3-hydroxy-1-methyl-3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]indol-2-one

5-bromo-3-hydroxy-1-methyl-3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]indol-2-one (PubChem CID 17138995) has the molecular formula C18H15BrN2O5 and a molecular weight of 419.23 g/mol. Its IUPAC name is 5-bromo-3-hydroxy-1-methyl-3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]indol-2-one.

Molecular Properties

Compound Name5-bromo-3-hydroxy-1-methyl-3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]indol-2-one
PubChem CID17138995
Molecular FormulaC18H15BrN2O5
Molecular Weight419.23 g/mol
Exact Mass418.02
IUPAC Name5-bromo-3-hydroxy-1-methyl-3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]indol-2-one
SMILESCc1ccc(C(=O)CC2(O)C(=O)N(C)c3ccc(Br)cc32)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15BrN2O5/c1-10-3-4-11(7-15(10)21(25)26)16(22)9-18(24)13-8-12(19)5-6-14(13)20(2)17(18)23/h3-8,24H,9H2,1-2H3
InChIKeySHGOMXJPGUKLFO-UHFFFAOYSA-N
XLogP3.10
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.23
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-3-hydroxy-1-methyl-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one
CID 66523028
(3S)-5-bromo-3-hydroxy-1-methyl-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one
CID 95731348
5-bromo-1-[(4-bromophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 17077866
(3R)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-chloro-3-hydroxy-1-methylindol-2-one
CID 1259023
(3S)-5-bromo-3-hydroxy-1-methyl-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]indol-2-one
CID 7281227
3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxy-1-methyl-5-nitroindol-2-one
CID 2949052
(3S)-1-benzyl-5-bromo-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 1252656
(3R)-5-bromo-3-hydroxy-1-methyl-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
CID 7281230
(3R)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 40878286
(3R)-5-bromo-3-hydroxy-1-methyl-3-(2-methylprop-2-enyl)indol-2-one
CID 102579901
(3R)-5-bromo-1-butyl-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 27522855
(3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 27522856

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-hydroxy-1-methyl-3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]indol-2-one?
The IUPAC name of 5-bromo-3-hydroxy-1-methyl-3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]indol-2-one (CID 17138995) is 5-bromo-3-hydroxy-1-methyl-3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]indol-2-one.
What is the SMILES notation for 5-bromo-3-hydroxy-1-methyl-3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]indol-2-one?
The canonical SMILES for 5-bromo-3-hydroxy-1-methyl-3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]indol-2-one is Cc1ccc(C(=O)CC2(O)C(=O)N(C)c3ccc(Br)cc32)cc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-3-hydroxy-1-methyl-3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]indol-2-one?
The InChIKey is SHGOMXJPGUKLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O5/c1-10-3-4-11(7-15(10)21(25)26)16(22)9-18(24)13-8-12(19)5-6-14(13)20(2)17(18)23/h3-8,24H,9H2,1-2H3.
What are the key properties of 5-bromo-3-hydroxy-1-methyl-3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]indol-2-one?
5-bromo-3-hydroxy-1-methyl-3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]indol-2-one has a molecular weight of 419.23 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-hydroxy-1-methyl-3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]indol-2-one is sourced from PubChem (CID 17138995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).