5-bromo-3,3-bis(5-methoxy-1-prop-2-enylindol-3-yl)-1H-indol-2-one

C32H28BrN3O3 — CID 56676717

IUPAC5-bromo-3,3-bis(5-methoxy-1-prop-2-enylindol-3-yl)-1H-indol-2-one
SMILESC=CCn1cc(C2(c3cn(CC=C)c4ccc(OC)cc34)C(=O)Nc3ccc(Br)cc32)c2cc(OC)ccc21
InChIInChI=1S/C32H28BrN3O3/c1-5-13-35-18-26(23-16-21(38-3)8-11-29(23)35)32(25-15-20(33)7-10-28(25)34-31(32)37)27-19-36(14-6-2)30-12-9-22(39-4)17-24(27)30/h5-12,15-19H,1-2,13-14H2,3-4H3,(H,34,37)
InChIKeyFESHQZFKJHGIAR-UHFFFAOYSA-N
MW582.50 g/mol
LogP7.03
Rot. Bonds8

About 5-bromo-3,3-bis(5-methoxy-1-prop-2-enylindol-3-yl)-1H-indol-2-one

5-bromo-3,3-bis(5-methoxy-1-prop-2-enylindol-3-yl)-1H-indol-2-one (PubChem CID 56676717) has the molecular formula C32H28BrN3O3 and a molecular weight of 582.50 g/mol. Its IUPAC name is 5-bromo-3,3-bis(5-methoxy-1-prop-2-enylindol-3-yl)-1H-indol-2-one.

Molecular Properties

Compound Name5-bromo-3,3-bis(5-methoxy-1-prop-2-enylindol-3-yl)-1H-indol-2-one
PubChem CID56676717
Molecular FormulaC32H28BrN3O3
Molecular Weight582.50 g/mol
Exact Mass581.13
IUPAC Name5-bromo-3,3-bis(5-methoxy-1-prop-2-enylindol-3-yl)-1H-indol-2-one
SMILESC=CCn1cc(C2(c3cn(CC=C)c4ccc(OC)cc34)C(=O)Nc3ccc(Br)cc32)c2cc(OC)ccc21
InChIInChI=1S/C32H28BrN3O3/c1-5-13-35-18-26(23-16-21(38-3)8-11-29(23)35)32(25-15-20(33)7-10-28(25)34-31(32)37)27-19-36(14-6-2)30-12-9-22(39-4)17-24(27)30/h5-12,15-19H,1-2,13-14H2,3-4H3,(H,34,37)
InChIKeyFESHQZFKJHGIAR-UHFFFAOYSA-N
XLogP7.03
TPSA57.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.50
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-bromo-3,3-bis(5-methoxy-1-prop-2-enylindol-3-yl)-1H-indol-2-one?
The IUPAC name of 5-bromo-3,3-bis(5-methoxy-1-prop-2-enylindol-3-yl)-1H-indol-2-one (CID 56676717) is 5-bromo-3,3-bis(5-methoxy-1-prop-2-enylindol-3-yl)-1H-indol-2-one.
What is the SMILES notation for 5-bromo-3,3-bis(5-methoxy-1-prop-2-enylindol-3-yl)-1H-indol-2-one?
The canonical SMILES for 5-bromo-3,3-bis(5-methoxy-1-prop-2-enylindol-3-yl)-1H-indol-2-one is C=CCn1cc(C2(c3cn(CC=C)c4ccc(OC)cc34)C(=O)Nc3ccc(Br)cc32)c2cc(OC)ccc21.
What is the InChIKey of 5-bromo-3,3-bis(5-methoxy-1-prop-2-enylindol-3-yl)-1H-indol-2-one?
The InChIKey is FESHQZFKJHGIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28BrN3O3/c1-5-13-35-18-26(23-16-21(38-3)8-11-29(23)35)32(25-15-20(33)7-10-28(25)34-31(32)37)27-19-36(14-6-2)30-12-9-22(39-4)17-24(27)30/h5-12,15-19H,1-2,13-14H2,3-4H3,(H,34,37).
What are the key properties of 5-bromo-3,3-bis(5-methoxy-1-prop-2-enylindol-3-yl)-1H-indol-2-one?
5-bromo-3,3-bis(5-methoxy-1-prop-2-enylindol-3-yl)-1H-indol-2-one has a molecular weight of 582.50 g/mol, XLogP of 7.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3,3-bis(5-methoxy-1-prop-2-enylindol-3-yl)-1H-indol-2-one is sourced from PubChem (CID 56676717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).