3-bromo-1-[(2,4-dimethoxyphenyl)methyl]-4-(6-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione

C28H23BrN2O5 — CID 155256525

IUPAC3-bromo-1-[(2,4-dimethoxyphenyl)methyl]-4-(6-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione
SMILESCOc1ccc(CN2C(=O)C(Br)=C(c3c[nH]c4cc(OCc5ccccc5)ccc34)C2=O)c(OC)c1
InChIInChI=1S/C28H23BrN2O5/c1-34-19-9-8-18(24(13-19)35-2)15-31-27(32)25(26(29)28(31)33)22-14-30-23-12-20(10-11-21(22)23)36-16-17-6-4-3-5-7-17/h3-14,30H,15-16H2,1-2H3
InChIKeyJJFCKKYODCQZDB-UHFFFAOYSA-N
MW547.41 g/mol
LogP5.44
Rot. Bonds8

About 3-bromo-1-[(2,4-dimethoxyphenyl)methyl]-4-(6-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione

3-bromo-1-[(2,4-dimethoxyphenyl)methyl]-4-(6-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione (PubChem CID 155256525) has the molecular formula C28H23BrN2O5 and a molecular weight of 547.41 g/mol. Its IUPAC name is 3-bromo-1-[(2,4-dimethoxyphenyl)methyl]-4-(6-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-bromo-1-[(2,4-dimethoxyphenyl)methyl]-4-(6-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione
PubChem CID155256525
Molecular FormulaC28H23BrN2O5
Molecular Weight547.41 g/mol
Exact Mass546.08
IUPAC Name3-bromo-1-[(2,4-dimethoxyphenyl)methyl]-4-(6-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione
SMILESCOc1ccc(CN2C(=O)C(Br)=C(c3c[nH]c4cc(OCc5ccccc5)ccc34)C2=O)c(OC)c1
InChIInChI=1S/C28H23BrN2O5/c1-34-19-9-8-18(24(13-19)35-2)15-31-27(32)25(26(29)28(31)33)22-14-30-23-12-20(10-11-21(22)23)36-16-17-6-4-3-5-7-17/h3-14,30H,15-16H2,1-2H3
InChIKeyJJFCKKYODCQZDB-UHFFFAOYSA-N
XLogP5.44
TPSA80.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.41
LogP ≤ 55.44
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

1-[(2,4-dimethoxyphenyl)methyl]-3-(6-phenylmethoxy-1H-indol-3-yl)-4-(1H-pyrrol-3-yl)pyrrole-2,5-dione
CID 175230704
3-hydroxy-4-(6-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione
CID 54708548
1-ethyl-2-methoxy-4-phenylmethoxybenzene
CID 130330824
1-[(2,4-dimethoxyphenyl)methyl]-2-(4-phenylmethoxyphenyl)pyrrole
CID 174871895
methyl 6-phenylmethoxy-1H-indole-3-carboxylate
CID 57455165
methyl (2S)-2-amino-3-(6-phenylmethoxy-1H-indol-3-yl)propanoate
CID 94003873
(2-methoxy-4-phenylmethoxyphenyl)methylcarbamic acid
CID 68757706
2,4-dimethoxy-1-[3-[2-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyphenyl]propyl]benzene
CID 139826525
6-methoxy-N-(4-phenylmethoxyphenyl)-1H-indole-3-carboxamide
CID 113206666
1-(2,4-dimethoxyphenyl)-N-phenylmethoxymethanamine
CID 82708945
7-methoxy-3-phenyl-1H-quinolin-4-one
CID 18771325
3-[3-(6-methoxy-1H-indol-3-yl)-4-(1-methylindol-3-yl)-2,5-dioxopyrrol-1-yl]propanenitrile
CID 23221069

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[(2,4-dimethoxyphenyl)methyl]-4-(6-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-bromo-1-[(2,4-dimethoxyphenyl)methyl]-4-(6-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione (CID 155256525) is 3-bromo-1-[(2,4-dimethoxyphenyl)methyl]-4-(6-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-bromo-1-[(2,4-dimethoxyphenyl)methyl]-4-(6-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-bromo-1-[(2,4-dimethoxyphenyl)methyl]-4-(6-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione is COc1ccc(CN2C(=O)C(Br)=C(c3c[nH]c4cc(OCc5ccccc5)ccc34)C2=O)c(OC)c1.
What is the InChIKey of 3-bromo-1-[(2,4-dimethoxyphenyl)methyl]-4-(6-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione?
The InChIKey is JJFCKKYODCQZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrN2O5/c1-34-19-9-8-18(24(13-19)35-2)15-31-27(32)25(26(29)28(31)33)22-14-30-23-12-20(10-11-21(22)23)36-16-17-6-4-3-5-7-17/h3-14,30H,15-16H2,1-2H3.
What are the key properties of 3-bromo-1-[(2,4-dimethoxyphenyl)methyl]-4-(6-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione?
3-bromo-1-[(2,4-dimethoxyphenyl)methyl]-4-(6-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione has a molecular weight of 547.41 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[(2,4-dimethoxyphenyl)methyl]-4-(6-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 155256525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).