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

C30H29N3O — CID 127053748

IUPAC3,3-bis(1-propan-2-ylindol-3-yl)-1H-indol-2-one
SMILESCC(C)n1cc(C2(c3cn(C(C)C)c4ccccc34)C(=O)Nc3ccccc32)c2ccccc21
InChIInChI=1S/C30H29N3O/c1-19(2)32-17-24(21-11-5-9-15-27(21)32)30(23-13-7-8-14-26(23)31-29(30)34)25-18-33(20(3)4)28-16-10-6-12-22(25)28/h5-20H,1-4H3,(H,31,34)
InChIKeyHADIHUYHXGKQNJ-UHFFFAOYSA-N
MW447.58 g/mol
LogP7.04
Rot. Bonds4

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

3,3-bis(1-propan-2-ylindol-3-yl)-1H-indol-2-one (PubChem CID 127053748) has the molecular formula C30H29N3O and a molecular weight of 447.58 g/mol. Its IUPAC name is 3,3-bis(1-propan-2-ylindol-3-yl)-1H-indol-2-one.

Molecular Properties

Compound Name3,3-bis(1-propan-2-ylindol-3-yl)-1H-indol-2-one
PubChem CID127053748
Molecular FormulaC30H29N3O
Molecular Weight447.58 g/mol
Exact Mass447.23
IUPAC Name3,3-bis(1-propan-2-ylindol-3-yl)-1H-indol-2-one
SMILESCC(C)n1cc(C2(c3cn(C(C)C)c4ccccc34)C(=O)Nc3ccccc32)c2ccccc21
InChIInChI=1S/C30H29N3O/c1-19(2)32-17-24(21-11-5-9-15-27(21)32)30(23-13-7-8-14-26(23)31-29(30)34)25-18-33(20(3)4)28-16-10-6-12-22(25)28/h5-20H,1-4H3,(H,31,34)
InChIKeyHADIHUYHXGKQNJ-UHFFFAOYSA-N
XLogP7.04
TPSA38.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 57.04
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-propan-2-ylindol-3-yl)-1H-indol-2-one?
The IUPAC name of 3,3-bis(1-propan-2-ylindol-3-yl)-1H-indol-2-one (CID 127053748) is 3,3-bis(1-propan-2-ylindol-3-yl)-1H-indol-2-one.
What is the SMILES notation for 3,3-bis(1-propan-2-ylindol-3-yl)-1H-indol-2-one?
The canonical SMILES for 3,3-bis(1-propan-2-ylindol-3-yl)-1H-indol-2-one is CC(C)n1cc(C2(c3cn(C(C)C)c4ccccc34)C(=O)Nc3ccccc32)c2ccccc21.
What is the InChIKey of 3,3-bis(1-propan-2-ylindol-3-yl)-1H-indol-2-one?
The InChIKey is HADIHUYHXGKQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O/c1-19(2)32-17-24(21-11-5-9-15-27(21)32)30(23-13-7-8-14-26(23)31-29(30)34)25-18-33(20(3)4)28-16-10-6-12-22(25)28/h5-20H,1-4H3,(H,31,34).
What are the key properties of 3,3-bis(1-propan-2-ylindol-3-yl)-1H-indol-2-one?
3,3-bis(1-propan-2-ylindol-3-yl)-1H-indol-2-one has a molecular weight of 447.58 g/mol, XLogP of 7.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(1-propan-2-ylindol-3-yl)-1H-indol-2-one is sourced from PubChem (CID 127053748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).