3,3-bis(1-methylindol-3-yl)-1-phenylprop-2-en-1-one

C27H22N2O — CID 102312458

IUPAC3,3-bis(1-methylindol-3-yl)-1-phenylprop-2-en-1-one
SMILESCn1cc(C(=CC(=O)c2ccccc2)c2cn(C)c3ccccc23)c2ccccc21
InChIInChI=1S/C27H22N2O/c1-28-17-23(20-12-6-8-14-25(20)28)22(16-27(30)19-10-4-3-5-11-19)24-18-29(2)26-15-9-7-13-21(24)26/h3-18H,1-2H3
InChIKeyZCJPFPRDVRYKBK-UHFFFAOYSA-N
MW390.49 g/mol
LogP5.98
Rot. Bonds4

About 3,3-bis(1-methylindol-3-yl)-1-phenylprop-2-en-1-one

3,3-bis(1-methylindol-3-yl)-1-phenylprop-2-en-1-one (PubChem CID 102312458) has the molecular formula C27H22N2O and a molecular weight of 390.49 g/mol. Its IUPAC name is 3,3-bis(1-methylindol-3-yl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name3,3-bis(1-methylindol-3-yl)-1-phenylprop-2-en-1-one
PubChem CID102312458
Molecular FormulaC27H22N2O
Molecular Weight390.49 g/mol
Exact Mass390.17
IUPAC Name3,3-bis(1-methylindol-3-yl)-1-phenylprop-2-en-1-one
SMILESCn1cc(C(=CC(=O)c2ccccc2)c2cn(C)c3ccccc23)c2ccccc21
InChIInChI=1S/C27H22N2O/c1-28-17-23(20-12-6-8-14-25(20)28)22(16-27(30)19-10-4-3-5-11-19)24-18-29(2)26-15-9-7-13-21(24)26/h3-18H,1-2H3
InChIKeyZCJPFPRDVRYKBK-UHFFFAOYSA-N
XLogP5.98
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.49
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(1-methylindol-3-yl)-1-phenylprop-2-en-1-one?
The IUPAC name of 3,3-bis(1-methylindol-3-yl)-1-phenylprop-2-en-1-one (CID 102312458) is 3,3-bis(1-methylindol-3-yl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for 3,3-bis(1-methylindol-3-yl)-1-phenylprop-2-en-1-one?
The canonical SMILES for 3,3-bis(1-methylindol-3-yl)-1-phenylprop-2-en-1-one is Cn1cc(C(=CC(=O)c2ccccc2)c2cn(C)c3ccccc23)c2ccccc21.
What is the InChIKey of 3,3-bis(1-methylindol-3-yl)-1-phenylprop-2-en-1-one?
The InChIKey is ZCJPFPRDVRYKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O/c1-28-17-23(20-12-6-8-14-25(20)28)22(16-27(30)19-10-4-3-5-11-19)24-18-29(2)26-15-9-7-13-21(24)26/h3-18H,1-2H3.
What are the key properties of 3,3-bis(1-methylindol-3-yl)-1-phenylprop-2-en-1-one?
3,3-bis(1-methylindol-3-yl)-1-phenylprop-2-en-1-one has a molecular weight of 390.49 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(1-methylindol-3-yl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 102312458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).