3,3-bis(1-butylindol-3-yl)-1H-indol-2-one

C32H33N3O — CID 127053749

IUPAC3,3-bis(1-butylindol-3-yl)-1H-indol-2-one
SMILESCCCCn1cc(C2(c3cn(CCCC)c4ccccc34)C(=O)Nc3ccccc32)c2ccccc21
InChIInChI=1S/C32H33N3O/c1-3-5-19-34-21-26(23-13-7-11-17-29(23)34)32(25-15-9-10-16-28(25)33-31(32)36)27-22-35(20-6-4-2)30-18-12-8-14-24(27)30/h7-18,21-22H,3-6,19-20H2,1-2H3,(H,33,36)
InChIKeyUFFQMYUXAKOSDF-UHFFFAOYSA-N
MW475.64 g/mol
LogP7.48
Rot. Bonds8

About 3,3-bis(1-butylindol-3-yl)-1H-indol-2-one

3,3-bis(1-butylindol-3-yl)-1H-indol-2-one (PubChem CID 127053749) has the molecular formula C32H33N3O and a molecular weight of 475.64 g/mol. Its IUPAC name is 3,3-bis(1-butylindol-3-yl)-1H-indol-2-one.

Molecular Properties

Compound Name3,3-bis(1-butylindol-3-yl)-1H-indol-2-one
PubChem CID127053749
Molecular FormulaC32H33N3O
Molecular Weight475.64 g/mol
Exact Mass475.26
IUPAC Name3,3-bis(1-butylindol-3-yl)-1H-indol-2-one
SMILESCCCCn1cc(C2(c3cn(CCCC)c4ccccc34)C(=O)Nc3ccccc32)c2ccccc21
InChIInChI=1S/C32H33N3O/c1-3-5-19-34-21-26(23-13-7-11-17-29(23)34)32(25-15-9-10-16-28(25)33-31(32)36)27-22-35(20-6-4-2)30-18-12-8-14-24(27)30/h7-18,21-22H,3-6,19-20H2,1-2H3,(H,33,36)
InChIKeyUFFQMYUXAKOSDF-UHFFFAOYSA-N
XLogP7.48
TPSA38.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.64
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(1-butylindol-3-yl)-1H-indol-2-one?
The IUPAC name of 3,3-bis(1-butylindol-3-yl)-1H-indol-2-one (CID 127053749) is 3,3-bis(1-butylindol-3-yl)-1H-indol-2-one.
What is the SMILES notation for 3,3-bis(1-butylindol-3-yl)-1H-indol-2-one?
The canonical SMILES for 3,3-bis(1-butylindol-3-yl)-1H-indol-2-one is CCCCn1cc(C2(c3cn(CCCC)c4ccccc34)C(=O)Nc3ccccc32)c2ccccc21.
What is the InChIKey of 3,3-bis(1-butylindol-3-yl)-1H-indol-2-one?
The InChIKey is UFFQMYUXAKOSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O/c1-3-5-19-34-21-26(23-13-7-11-17-29(23)34)32(25-15-9-10-16-28(25)33-31(32)36)27-22-35(20-6-4-2)30-18-12-8-14-24(27)30/h7-18,21-22H,3-6,19-20H2,1-2H3,(H,33,36).
What are the key properties of 3,3-bis(1-butylindol-3-yl)-1H-indol-2-one?
3,3-bis(1-butylindol-3-yl)-1H-indol-2-one has a molecular weight of 475.64 g/mol, XLogP of 7.48, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(1-butylindol-3-yl)-1H-indol-2-one is sourced from PubChem (CID 127053749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).