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

C30H29N3O — CID 127053747

IUPAC3,3-bis(1-propylindol-3-yl)-1H-indol-2-one
SMILESCCCn1cc(C2(c3cn(CCC)c4ccccc34)C(=O)Nc3ccccc32)c2ccccc21
InChIInChI=1S/C30H29N3O/c1-3-17-32-19-24(21-11-5-9-15-27(21)32)30(23-13-7-8-14-26(23)31-29(30)34)25-20-33(18-4-2)28-16-10-6-12-22(25)28/h5-16,19-20H,3-4,17-18H2,1-2H3,(H,31,34)
InChIKeyJWQYTHRXSUSMKU-UHFFFAOYSA-N
MW447.58 g/mol
LogP6.70
Rot. Bonds6

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

3,3-bis(1-propylindol-3-yl)-1H-indol-2-one (PubChem CID 127053747) has the molecular formula C30H29N3O and a molecular weight of 447.58 g/mol. Its IUPAC name is 3,3-bis(1-propylindol-3-yl)-1H-indol-2-one.

Molecular Properties

Compound Name3,3-bis(1-propylindol-3-yl)-1H-indol-2-one
PubChem CID127053747
Molecular FormulaC30H29N3O
Molecular Weight447.58 g/mol
Exact Mass447.23
IUPAC Name3,3-bis(1-propylindol-3-yl)-1H-indol-2-one
SMILESCCCn1cc(C2(c3cn(CCC)c4ccccc34)C(=O)Nc3ccccc32)c2ccccc21
InChIInChI=1S/C30H29N3O/c1-3-17-32-19-24(21-11-5-9-15-27(21)32)30(23-13-7-8-14-26(23)31-29(30)34)25-20-33(18-4-2)28-16-10-6-12-22(25)28/h5-16,19-20H,3-4,17-18H2,1-2H3,(H,31,34)
InChIKeyJWQYTHRXSUSMKU-UHFFFAOYSA-N
XLogP6.70
TPSA38.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 56.70
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-propylindol-3-yl)-1H-indol-2-one?
The IUPAC name of 3,3-bis(1-propylindol-3-yl)-1H-indol-2-one (CID 127053747) is 3,3-bis(1-propylindol-3-yl)-1H-indol-2-one.
What is the SMILES notation for 3,3-bis(1-propylindol-3-yl)-1H-indol-2-one?
The canonical SMILES for 3,3-bis(1-propylindol-3-yl)-1H-indol-2-one is CCCn1cc(C2(c3cn(CCC)c4ccccc34)C(=O)Nc3ccccc32)c2ccccc21.
What is the InChIKey of 3,3-bis(1-propylindol-3-yl)-1H-indol-2-one?
The InChIKey is JWQYTHRXSUSMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O/c1-3-17-32-19-24(21-11-5-9-15-27(21)32)30(23-13-7-8-14-26(23)31-29(30)34)25-20-33(18-4-2)28-16-10-6-12-22(25)28/h5-16,19-20H,3-4,17-18H2,1-2H3,(H,31,34).
What are the key properties of 3,3-bis(1-propylindol-3-yl)-1H-indol-2-one?
3,3-bis(1-propylindol-3-yl)-1H-indol-2-one has a molecular weight of 447.58 g/mol, XLogP of 6.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(1-propylindol-3-yl)-1H-indol-2-one is sourced from PubChem (CID 127053747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).