methyl 3-bromo-1-[4-(1,3-dioxoisoindol-2-yl)butyl]indole-6-carboxylate

C22H19BrN2O4 — CID 69003125

IUPACmethyl 3-bromo-1-[4-(1,3-dioxoisoindol-2-yl)butyl]indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(Br)cn(CCCCN3C(=O)c4ccccc4C3=O)c2c1
InChIInChI=1S/C22H19BrN2O4/c1-29-22(28)14-8-9-17-18(23)13-24(19(17)12-14)10-4-5-11-25-20(26)15-6-2-3-7-16(15)21(25)27/h2-3,6-9,12-13H,4-5,10-11H2,1H3
InChIKeyZZWXXXHIJCQTQD-UHFFFAOYSA-N
MW455.31 g/mol
LogP4.27
Rot. Bonds6

About methyl 3-bromo-1-[4-(1,3-dioxoisoindol-2-yl)butyl]indole-6-carboxylate

methyl 3-bromo-1-[4-(1,3-dioxoisoindol-2-yl)butyl]indole-6-carboxylate (PubChem CID 69003125) has the molecular formula C22H19BrN2O4 and a molecular weight of 455.31 g/mol. Its IUPAC name is methyl 3-bromo-1-[4-(1,3-dioxoisoindol-2-yl)butyl]indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-1-[4-(1,3-dioxoisoindol-2-yl)butyl]indole-6-carboxylate
PubChem CID69003125
Molecular FormulaC22H19BrN2O4
Molecular Weight455.31 g/mol
Exact Mass454.05
IUPAC Namemethyl 3-bromo-1-[4-(1,3-dioxoisoindol-2-yl)butyl]indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(Br)cn(CCCCN3C(=O)c4ccccc4C3=O)c2c1
InChIInChI=1S/C22H19BrN2O4/c1-29-22(28)14-8-9-17-18(23)13-24(19(17)12-14)10-4-5-11-25-20(26)15-6-2-3-7-16(15)21(25)27/h2-3,6-9,12-13H,4-5,10-11H2,1H3
InChIKeyZZWXXXHIJCQTQD-UHFFFAOYSA-N
XLogP4.27
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.31
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-1-[4-(1,3-dioxoisoindol-2-yl)butyl]indole-6-carboxylate?
The IUPAC name of methyl 3-bromo-1-[4-(1,3-dioxoisoindol-2-yl)butyl]indole-6-carboxylate (CID 69003125) is methyl 3-bromo-1-[4-(1,3-dioxoisoindol-2-yl)butyl]indole-6-carboxylate.
What is the SMILES notation for methyl 3-bromo-1-[4-(1,3-dioxoisoindol-2-yl)butyl]indole-6-carboxylate?
The canonical SMILES for methyl 3-bromo-1-[4-(1,3-dioxoisoindol-2-yl)butyl]indole-6-carboxylate is COC(=O)c1ccc2c(Br)cn(CCCCN3C(=O)c4ccccc4C3=O)c2c1.
What is the InChIKey of methyl 3-bromo-1-[4-(1,3-dioxoisoindol-2-yl)butyl]indole-6-carboxylate?
The InChIKey is ZZWXXXHIJCQTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O4/c1-29-22(28)14-8-9-17-18(23)13-24(19(17)12-14)10-4-5-11-25-20(26)15-6-2-3-7-16(15)21(25)27/h2-3,6-9,12-13H,4-5,10-11H2,1H3.
What are the key properties of methyl 3-bromo-1-[4-(1,3-dioxoisoindol-2-yl)butyl]indole-6-carboxylate?
methyl 3-bromo-1-[4-(1,3-dioxoisoindol-2-yl)butyl]indole-6-carboxylate has a molecular weight of 455.31 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-1-[4-(1,3-dioxoisoindol-2-yl)butyl]indole-6-carboxylate is sourced from PubChem (CID 69003125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).