3,3-bis[5-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-1H-indol-2-one

C34H31Br2N3O — CID 56669901

IUPAC3,3-bis[5-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-1H-indol-2-one
SMILESCC(C)=CCn1cc(C2(c3cn(CC=C(C)C)c4ccc(Br)cc34)C(=O)Nc3ccccc32)c2cc(Br)ccc21
InChIInChI=1S/C34H31Br2N3O/c1-21(2)13-15-38-19-28(25-17-23(35)9-11-31(25)38)34(27-7-5-6-8-30(27)37-33(34)40)29-20-39(16-14-22(3)4)32-12-10-24(36)18-26(29)32/h5-14,17-20H,15-16H2,1-4H3,(H,37,40)
InChIKeyYBNBOSFOWVQJTI-UHFFFAOYSA-N
MW657.45 g/mol
LogP9.34
Rot. Bonds6

About 3,3-bis[5-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-1H-indol-2-one

3,3-bis[5-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-1H-indol-2-one (PubChem CID 56669901) has the molecular formula C34H31Br2N3O and a molecular weight of 657.45 g/mol. Its IUPAC name is 3,3-bis[5-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-1H-indol-2-one.

Molecular Properties

Compound Name3,3-bis[5-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-1H-indol-2-one
PubChem CID56669901
Molecular FormulaC34H31Br2N3O
Molecular Weight657.45 g/mol
Exact Mass655.08
IUPAC Name3,3-bis[5-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-1H-indol-2-one
SMILESCC(C)=CCn1cc(C2(c3cn(CC=C(C)C)c4ccc(Br)cc34)C(=O)Nc3ccccc32)c2cc(Br)ccc21
InChIInChI=1S/C34H31Br2N3O/c1-21(2)13-15-38-19-28(25-17-23(35)9-11-31(25)38)34(27-7-5-6-8-30(27)37-33(34)40)29-20-39(16-14-22(3)4)32-12-10-24(36)18-26(29)32/h5-14,17-20H,15-16H2,1-4H3,(H,37,40)
InChIKeyYBNBOSFOWVQJTI-UHFFFAOYSA-N
XLogP9.34
TPSA38.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.45
LogP ≤ 59.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis[5-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-1H-indol-2-one?
The IUPAC name of 3,3-bis[5-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-1H-indol-2-one (CID 56669901) is 3,3-bis[5-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-1H-indol-2-one.
What is the SMILES notation for 3,3-bis[5-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-1H-indol-2-one?
The canonical SMILES for 3,3-bis[5-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-1H-indol-2-one is CC(C)=CCn1cc(C2(c3cn(CC=C(C)C)c4ccc(Br)cc34)C(=O)Nc3ccccc32)c2cc(Br)ccc21.
What is the InChIKey of 3,3-bis[5-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-1H-indol-2-one?
The InChIKey is YBNBOSFOWVQJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31Br2N3O/c1-21(2)13-15-38-19-28(25-17-23(35)9-11-31(25)38)34(27-7-5-6-8-30(27)37-33(34)40)29-20-39(16-14-22(3)4)32-12-10-24(36)18-26(29)32/h5-14,17-20H,15-16H2,1-4H3,(H,37,40).
What are the key properties of 3,3-bis[5-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-1H-indol-2-one?
3,3-bis[5-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-1H-indol-2-one has a molecular weight of 657.45 g/mol, XLogP of 9.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[5-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-1H-indol-2-one is sourced from PubChem (CID 56669901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).