3-(1-benzyl-4-bromoindol-3-yl)-4-(1-ethylindol-3-yl)furan-2,5-dione

C29H21BrN2O3 — CID 174816640

IUPAC3-(1-benzyl-4-bromoindol-3-yl)-4-(1-ethylindol-3-yl)furan-2,5-dione
SMILESCCn1cc(C2=C(c3cn(Cc4ccccc4)c4cccc(Br)c34)C(=O)OC2=O)c2ccccc21
InChIInChI=1S/C29H21BrN2O3/c1-2-31-16-20(19-11-6-7-13-23(19)31)26-27(29(34)35-28(26)33)21-17-32(15-18-9-4-3-5-10-18)24-14-8-12-22(30)25(21)24/h3-14,16-17H,2,15H2,1H3
InChIKeyWCBGTBMKYXZXAI-UHFFFAOYSA-N
MW525.40 g/mol
LogP6.42
Rot. Bonds5

About 3-(1-benzyl-4-bromoindol-3-yl)-4-(1-ethylindol-3-yl)furan-2,5-dione

3-(1-benzyl-4-bromoindol-3-yl)-4-(1-ethylindol-3-yl)furan-2,5-dione (PubChem CID 174816640) has the molecular formula C29H21BrN2O3 and a molecular weight of 525.40 g/mol. Its IUPAC name is 3-(1-benzyl-4-bromoindol-3-yl)-4-(1-ethylindol-3-yl)furan-2,5-dione.

Molecular Properties

Compound Name3-(1-benzyl-4-bromoindol-3-yl)-4-(1-ethylindol-3-yl)furan-2,5-dione
PubChem CID174816640
Molecular FormulaC29H21BrN2O3
Molecular Weight525.40 g/mol
Exact Mass524.07
IUPAC Name3-(1-benzyl-4-bromoindol-3-yl)-4-(1-ethylindol-3-yl)furan-2,5-dione
SMILESCCn1cc(C2=C(c3cn(Cc4ccccc4)c4cccc(Br)c34)C(=O)OC2=O)c2ccccc21
InChIInChI=1S/C29H21BrN2O3/c1-2-31-16-20(19-11-6-7-13-23(19)31)26-27(29(34)35-28(26)33)21-17-32(15-18-9-4-3-5-10-18)24-14-8-12-22(30)25(21)24/h3-14,16-17H,2,15H2,1H3
InChIKeyWCBGTBMKYXZXAI-UHFFFAOYSA-N
XLogP6.42
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.40
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(1-benzyl-4-bromoindol-3-yl)-4-(1-ethylindol-3-yl)pyrrole-2,5-dione
CID 147694840
3-(4-bromo-1-ethylindol-3-yl)-4-[4-bromo-1-(hydroxymethyl)indol-3-yl]-1-(hydroxymethyl)pyrrole-2,5-dione
CID 137393229
2-amino-2-(4-bromo-1-ethylindol-3-yl)acetic acid
CID 115073371
3,4-bis(1-methylindol-3-yl)furan-2,5-dione
CID 14525661
1-benzyl-3-bromo-4-ethoxyindole
CID 173153674
1-benzyl-3-(1-pentylindol-3-yl)-4-(1-propylindol-3-yl)pyrrole-2,5-dione
CID 11409976
5-benzyl-2-methylpyrazolo[4,3-c]quinolin-3-one
CID 12016985
1-benzyl-3-methylindole;ethane
CID 145343697
4-bromo-1-ethylindole-3-carbonitrile
CID 83785299
(1-benzylindol-3-yl)-deuteriomethanone
CID 176774794
3,4-bis[1-(2-chloroethyl)indol-3-yl]-1-methylpyrrole-2,5-dione
CID 23529129
1-benzyl-N'-(2-bromobenzoyl)indole-3-carbohydrazide
CID 26718991

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzyl-4-bromoindol-3-yl)-4-(1-ethylindol-3-yl)furan-2,5-dione?
The IUPAC name of 3-(1-benzyl-4-bromoindol-3-yl)-4-(1-ethylindol-3-yl)furan-2,5-dione (CID 174816640) is 3-(1-benzyl-4-bromoindol-3-yl)-4-(1-ethylindol-3-yl)furan-2,5-dione.
What is the SMILES notation for 3-(1-benzyl-4-bromoindol-3-yl)-4-(1-ethylindol-3-yl)furan-2,5-dione?
The canonical SMILES for 3-(1-benzyl-4-bromoindol-3-yl)-4-(1-ethylindol-3-yl)furan-2,5-dione is CCn1cc(C2=C(c3cn(Cc4ccccc4)c4cccc(Br)c34)C(=O)OC2=O)c2ccccc21.
What is the InChIKey of 3-(1-benzyl-4-bromoindol-3-yl)-4-(1-ethylindol-3-yl)furan-2,5-dione?
The InChIKey is WCBGTBMKYXZXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21BrN2O3/c1-2-31-16-20(19-11-6-7-13-23(19)31)26-27(29(34)35-28(26)33)21-17-32(15-18-9-4-3-5-10-18)24-14-8-12-22(30)25(21)24/h3-14,16-17H,2,15H2,1H3.
What are the key properties of 3-(1-benzyl-4-bromoindol-3-yl)-4-(1-ethylindol-3-yl)furan-2,5-dione?
3-(1-benzyl-4-bromoindol-3-yl)-4-(1-ethylindol-3-yl)furan-2,5-dione has a molecular weight of 525.40 g/mol, XLogP of 6.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzyl-4-bromoindol-3-yl)-4-(1-ethylindol-3-yl)furan-2,5-dione is sourced from PubChem (CID 174816640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).