methyl 4-[(5-bromo-6-nitro-1H-indol-3-yl)methyl]-3-methoxybenzoate

C18H15BrN2O5 — CID 70474471

IUPACmethyl 4-[(5-bromo-6-nitro-1H-indol-3-yl)methyl]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(Cc2c[nH]c3cc([N+](=O)[O-])c(Br)cc23)c(OC)c1
InChIInChI=1S/C18H15BrN2O5/c1-25-17-6-11(18(22)26-2)4-3-10(17)5-12-9-20-15-8-16(21(23)24)14(19)7-13(12)15/h3-4,6-9,20H,5H2,1-2H3
InChIKeyLLMXOOKILIVDKM-UHFFFAOYSA-N
MW419.23 g/mol
LogP4.22
Rot. Bonds5

About methyl 4-[(5-bromo-6-nitro-1H-indol-3-yl)methyl]-3-methoxybenzoate

methyl 4-[(5-bromo-6-nitro-1H-indol-3-yl)methyl]-3-methoxybenzoate (PubChem CID 70474471) has the molecular formula C18H15BrN2O5 and a molecular weight of 419.23 g/mol. Its IUPAC name is methyl 4-[(5-bromo-6-nitro-1H-indol-3-yl)methyl]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[(5-bromo-6-nitro-1H-indol-3-yl)methyl]-3-methoxybenzoate
PubChem CID70474471
Molecular FormulaC18H15BrN2O5
Molecular Weight419.23 g/mol
Exact Mass418.02
IUPAC Namemethyl 4-[(5-bromo-6-nitro-1H-indol-3-yl)methyl]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(Cc2c[nH]c3cc([N+](=O)[O-])c(Br)cc23)c(OC)c1
InChIInChI=1S/C18H15BrN2O5/c1-25-17-6-11(18(22)26-2)4-3-10(17)5-12-9-20-15-8-16(21(23)24)14(19)7-13(12)15/h3-4,6-9,20H,5H2,1-2H3
InChIKeyLLMXOOKILIVDKM-UHFFFAOYSA-N
XLogP4.22
TPSA94.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.23
LogP ≤ 54.22
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

methyl 3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1H-indole-5-carboxylate
CID 11100285
methyl 3-methoxy-4-[[5-(3-methylbutylcarbamoyl)-1H-indol-3-yl]methyl]benzoate
CID 10364106
N-[7-(hydroxyamino)-7-oxoheptyl]-3-methoxy-4-[(5-nitro-1H-indol-3-yl)methyl]benzamide
CID 175583205
methyl 4-[[5-[(2-cyclopentylacetyl)amino]-1H-indol-3-yl]methyl]-3-methoxybenzoate
CID 23365836
methyl 3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]-4-nitrobenzoate
CID 139932804
methyl 4-[[5-(2-ethylhexanoylamino)-1H-indol-3-yl]methyl]-3-methoxybenzoate
CID 23365894
methyl 3-ethyl-1H-indole-6-carboxylate
CID 22627226
methyl 4-(aminomethyl)-3-nitrobenzoate
CID 53419662
methyl 3-methoxy-4-(methoxymethyl)benzoate
CID 134128516
methyl 4-nitro-3-octoxybenzoate
CID 18462171
methyl 3-[(4-carbonochloridoyl-2-methoxyphenyl)methyl]-1-methylindole-5-carboxylate
CID 19011120
methyl 3-(4-methoxybutoxy)-4-nitrobenzoate
CID 23286730

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-bromo-6-nitro-1H-indol-3-yl)methyl]-3-methoxybenzoate?
The IUPAC name of methyl 4-[(5-bromo-6-nitro-1H-indol-3-yl)methyl]-3-methoxybenzoate (CID 70474471) is methyl 4-[(5-bromo-6-nitro-1H-indol-3-yl)methyl]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[(5-bromo-6-nitro-1H-indol-3-yl)methyl]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[(5-bromo-6-nitro-1H-indol-3-yl)methyl]-3-methoxybenzoate is COC(=O)c1ccc(Cc2c[nH]c3cc([N+](=O)[O-])c(Br)cc23)c(OC)c1.
What is the InChIKey of methyl 4-[(5-bromo-6-nitro-1H-indol-3-yl)methyl]-3-methoxybenzoate?
The InChIKey is LLMXOOKILIVDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O5/c1-25-17-6-11(18(22)26-2)4-3-10(17)5-12-9-20-15-8-16(21(23)24)14(19)7-13(12)15/h3-4,6-9,20H,5H2,1-2H3.
What are the key properties of methyl 4-[(5-bromo-6-nitro-1H-indol-3-yl)methyl]-3-methoxybenzoate?
methyl 4-[(5-bromo-6-nitro-1H-indol-3-yl)methyl]-3-methoxybenzoate has a molecular weight of 419.23 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-bromo-6-nitro-1H-indol-3-yl)methyl]-3-methoxybenzoate is sourced from PubChem (CID 70474471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).