3-bromo-4-(3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)-1-(phenylmethoxymethyl)pyrrole-2,5-dione

C22H17BrN2O5 — CID 58716419

IUPAC3-bromo-4-(3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)-1-(phenylmethoxymethyl)pyrrole-2,5-dione
SMILESO=C1C(Br)=C(c2c[nH]c3cc4c(cc23)OCCO4)C(=O)N1COCc1ccccc1
InChIInChI=1S/C22H17BrN2O5/c23-20-19(15-10-24-16-9-18-17(8-14(15)16)29-6-7-30-18)21(26)25(22(20)27)12-28-11-13-4-2-1-3-5-13/h1-5,8-10,24H,6-7,11-12H2
InChIKeyVPRDWVFZBRDPJZ-UHFFFAOYSA-N
MW469.29 g/mol
LogP3.59
Rot. Bonds5

About 3-bromo-4-(3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)-1-(phenylmethoxymethyl)pyrrole-2,5-dione

3-bromo-4-(3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)-1-(phenylmethoxymethyl)pyrrole-2,5-dione (PubChem CID 58716419) has the molecular formula C22H17BrN2O5 and a molecular weight of 469.29 g/mol. Its IUPAC name is 3-bromo-4-(3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)-1-(phenylmethoxymethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-bromo-4-(3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)-1-(phenylmethoxymethyl)pyrrole-2,5-dione
PubChem CID58716419
Molecular FormulaC22H17BrN2O5
Molecular Weight469.29 g/mol
Exact Mass468.03
IUPAC Name3-bromo-4-(3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)-1-(phenylmethoxymethyl)pyrrole-2,5-dione
SMILESO=C1C(Br)=C(c2c[nH]c3cc4c(cc23)OCCO4)C(=O)N1COCc1ccccc1
InChIInChI=1S/C22H17BrN2O5/c23-20-19(15-10-24-16-9-18-17(8-14(15)16)29-6-7-30-18)21(26)25(22(20)27)12-28-11-13-4-2-1-3-5-13/h1-5,8-10,24H,6-7,11-12H2
InChIKeyVPRDWVFZBRDPJZ-UHFFFAOYSA-N
XLogP3.59
TPSA80.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.29
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-indol-3-yl)-2-oxoacetamide
CID 5304336
3-{4-[4-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-piperazin-1-yl]-butyl}-5-methoxy-1H-indole
CID 11154398
3-{4-[4-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-piperazin-1-yl]-butyl}-1H-indole-5-carboxylic acid amide
CID 11154775
3-{4-[4-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-piperazin-1-yl]-butyl}-1H-indole-5-carboxylic acid methyl ester
CID 11168397
3,4-bis(6-methoxy-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 5330715
Maleimide derivative, 9
CID 44263382
3-{4-[4-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-piperazin-1-yl]-butyl}-1H-indole-5-carbaldehyde
CID 11350652
2-((2-(3,4-Dimethoxyphenyl)ethyl)amino)-2-oxoethyl 1H-indole-3-acetate
CID 7960323
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1H-indol-3-yl)-2-oxoacetamide
CID 342168
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6-fluoro-1H-indol-3-yl)-2-oxoacetamide
CID 16762260
N-[(2,3-dimethoxyphenyl)methyl]-2-(1H-indol-3-yl)-N-methylacetamide
CID 4796631
3-{4-[4-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-piperazin-1-yl]-butyl}-1H-indole-5-carboxylic acid
CID 11454248

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)-1-(phenylmethoxymethyl)pyrrole-2,5-dione?
The IUPAC name of 3-bromo-4-(3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)-1-(phenylmethoxymethyl)pyrrole-2,5-dione (CID 58716419) is 3-bromo-4-(3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)-1-(phenylmethoxymethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-bromo-4-(3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)-1-(phenylmethoxymethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-bromo-4-(3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)-1-(phenylmethoxymethyl)pyrrole-2,5-dione is O=C1C(Br)=C(c2c[nH]c3cc4c(cc23)OCCO4)C(=O)N1COCc1ccccc1.
What is the InChIKey of 3-bromo-4-(3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)-1-(phenylmethoxymethyl)pyrrole-2,5-dione?
The InChIKey is VPRDWVFZBRDPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN2O5/c23-20-19(15-10-24-16-9-18-17(8-14(15)16)29-6-7-30-18)21(26)25(22(20)27)12-28-11-13-4-2-1-3-5-13/h1-5,8-10,24H,6-7,11-12H2.
What are the key properties of 3-bromo-4-(3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)-1-(phenylmethoxymethyl)pyrrole-2,5-dione?
3-bromo-4-(3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)-1-(phenylmethoxymethyl)pyrrole-2,5-dione has a molecular weight of 469.29 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)-1-(phenylmethoxymethyl)pyrrole-2,5-dione is sourced from PubChem (CID 58716419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).