1,2-bis(4-methoxyphenyl)-2-(1-methylindol-3-yl)pent-4-en-1-one

C28H27NO3 — CID 139255838

IUPAC1,2-bis(4-methoxyphenyl)-2-(1-methylindol-3-yl)pent-4-en-1-one
SMILESC=CCC(C(=O)c1ccc(OC)cc1)(c1ccc(OC)cc1)c1cn(C)c2ccccc12
InChIInChI=1S/C28H27NO3/c1-5-18-28(21-12-16-23(32-4)17-13-21,27(30)20-10-14-22(31-3)15-11-20)25-19-29(2)26-9-7-6-8-24(25)26/h5-17,19H,1,18H2,2-4H3
InChIKeyFBOYNTLTYMDJQP-UHFFFAOYSA-N
MW425.53 g/mol
LogP5.94
Rot. Bonds8

About 1,2-bis(4-methoxyphenyl)-2-(1-methylindol-3-yl)pent-4-en-1-one

1,2-bis(4-methoxyphenyl)-2-(1-methylindol-3-yl)pent-4-en-1-one (PubChem CID 139255838) has the molecular formula C28H27NO3 and a molecular weight of 425.53 g/mol. Its IUPAC name is 1,2-bis(4-methoxyphenyl)-2-(1-methylindol-3-yl)pent-4-en-1-one.

Molecular Properties

Compound Name1,2-bis(4-methoxyphenyl)-2-(1-methylindol-3-yl)pent-4-en-1-one
PubChem CID139255838
Molecular FormulaC28H27NO3
Molecular Weight425.53 g/mol
Exact Mass425.20
IUPAC Name1,2-bis(4-methoxyphenyl)-2-(1-methylindol-3-yl)pent-4-en-1-one
SMILESC=CCC(C(=O)c1ccc(OC)cc1)(c1ccc(OC)cc1)c1cn(C)c2ccccc12
InChIInChI=1S/C28H27NO3/c1-5-18-28(21-12-16-23(32-4)17-13-21,27(30)20-10-14-22(31-3)15-11-20)25-19-29(2)26-9-7-6-8-24(25)26/h5-17,19H,1,18H2,2-4H3
InChIKeyFBOYNTLTYMDJQP-UHFFFAOYSA-N
XLogP5.94
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(4-methoxyphenyl)-2-(1-methylindol-3-yl)pent-4-en-1-one?
The IUPAC name of 1,2-bis(4-methoxyphenyl)-2-(1-methylindol-3-yl)pent-4-en-1-one (CID 139255838) is 1,2-bis(4-methoxyphenyl)-2-(1-methylindol-3-yl)pent-4-en-1-one.
What is the SMILES notation for 1,2-bis(4-methoxyphenyl)-2-(1-methylindol-3-yl)pent-4-en-1-one?
The canonical SMILES for 1,2-bis(4-methoxyphenyl)-2-(1-methylindol-3-yl)pent-4-en-1-one is C=CCC(C(=O)c1ccc(OC)cc1)(c1ccc(OC)cc1)c1cn(C)c2ccccc12.
What is the InChIKey of 1,2-bis(4-methoxyphenyl)-2-(1-methylindol-3-yl)pent-4-en-1-one?
The InChIKey is FBOYNTLTYMDJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO3/c1-5-18-28(21-12-16-23(32-4)17-13-21,27(30)20-10-14-22(31-3)15-11-20)25-19-29(2)26-9-7-6-8-24(25)26/h5-17,19H,1,18H2,2-4H3.
What are the key properties of 1,2-bis(4-methoxyphenyl)-2-(1-methylindol-3-yl)pent-4-en-1-one?
1,2-bis(4-methoxyphenyl)-2-(1-methylindol-3-yl)pent-4-en-1-one has a molecular weight of 425.53 g/mol, XLogP of 5.94, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(4-methoxyphenyl)-2-(1-methylindol-3-yl)pent-4-en-1-one is sourced from PubChem (CID 139255838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).