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

C37H33Br2N3O — CID 53307698

IUPAC3,3-bis[5-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-1-prop-2-ynylindol-2-one
SMILESC#CCN1C(=O)C(c2cn(CC=C(C)C)c3ccc(Br)cc23)(c2cn(CC=C(C)C)c3ccc(Br)cc23)c2ccccc21
InChIInChI=1S/C37H33Br2N3O/c1-6-17-42-35-10-8-7-9-30(35)37(36(42)43,31-22-40(18-15-24(2)3)33-13-11-26(38)20-28(31)33)32-23-41(19-16-25(4)5)34-14-12-27(39)21-29(32)34/h1,7-16,20-23H,17-19H2,2-5H3
InChIKeyWKXKAPIDHAUHBN-UHFFFAOYSA-N
MW695.50 g/mol
LogP9.37
Rot. Bonds7

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

3,3-bis[5-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-1-prop-2-ynylindol-2-one (PubChem CID 53307698) has the molecular formula C37H33Br2N3O and a molecular weight of 695.50 g/mol. Its IUPAC name is 3,3-bis[5-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-1-prop-2-ynylindol-2-one.

Molecular Properties

Compound Name3,3-bis[5-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-1-prop-2-ynylindol-2-one
PubChem CID53307698
Molecular FormulaC37H33Br2N3O
Molecular Weight695.50 g/mol
Exact Mass693.10
IUPAC Name3,3-bis[5-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-1-prop-2-ynylindol-2-one
SMILESC#CCN1C(=O)C(c2cn(CC=C(C)C)c3ccc(Br)cc23)(c2cn(CC=C(C)C)c3ccc(Br)cc23)c2ccccc21
InChIInChI=1S/C37H33Br2N3O/c1-6-17-42-35-10-8-7-9-30(35)37(36(42)43,31-22-40(18-15-24(2)3)33-13-11-26(38)20-28(31)33)32-23-41(19-16-25(4)5)34-14-12-27(39)21-29(32)34/h1,7-16,20-23H,17-19H2,2-5H3
InChIKeyWKXKAPIDHAUHBN-UHFFFAOYSA-N
XLogP9.37
TPSA30.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.50
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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]-1-prop-2-ynylindol-2-one?
The IUPAC name of 3,3-bis[5-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-1-prop-2-ynylindol-2-one (CID 53307698) is 3,3-bis[5-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-1-prop-2-ynylindol-2-one.
What is the SMILES notation for 3,3-bis[5-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-1-prop-2-ynylindol-2-one?
The canonical SMILES for 3,3-bis[5-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-1-prop-2-ynylindol-2-one is C#CCN1C(=O)C(c2cn(CC=C(C)C)c3ccc(Br)cc23)(c2cn(CC=C(C)C)c3ccc(Br)cc23)c2ccccc21.
What is the InChIKey of 3,3-bis[5-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-1-prop-2-ynylindol-2-one?
The InChIKey is WKXKAPIDHAUHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33Br2N3O/c1-6-17-42-35-10-8-7-9-30(35)37(36(42)43,31-22-40(18-15-24(2)3)33-13-11-26(38)20-28(31)33)32-23-41(19-16-25(4)5)34-14-12-27(39)21-29(32)34/h1,7-16,20-23H,17-19H2,2-5H3.
What are the key properties of 3,3-bis[5-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-1-prop-2-ynylindol-2-one?
3,3-bis[5-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-1-prop-2-ynylindol-2-one has a molecular weight of 695.50 g/mol, XLogP of 9.37, 7 rotatable bonds, 0 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]-1-prop-2-ynylindol-2-one is sourced from PubChem (CID 53307698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).