1-heptyl-3,4-dimethyl-2-(1-methyl-2-phenylindol-3-yl)-2H-pyrrol-5-one

C28H34N2O — CID 3894466

IUPAC1-heptyl-3,4-dimethyl-2-(1-methyl-2-phenylindol-3-yl)-2H-pyrrol-5-one
SMILESCCCCCCCN1C(=O)C(C)=C(C)C1c1c(-c2ccccc2)n(C)c2ccccc12
InChIInChI=1S/C28H34N2O/c1-5-6-7-8-14-19-30-26(20(2)21(3)28(30)31)25-23-17-12-13-18-24(23)29(4)27(25)22-15-10-9-11-16-22/h9-13,15-18,26H,5-8,14,19H2,1-4H3
InChIKeyZHPQXWBUKAWDCA-UHFFFAOYSA-N
MW414.59 g/mol
LogP7.04
Rot. Bonds8

About 1-heptyl-3,4-dimethyl-2-(1-methyl-2-phenylindol-3-yl)-2H-pyrrol-5-one

1-heptyl-3,4-dimethyl-2-(1-methyl-2-phenylindol-3-yl)-2H-pyrrol-5-one (PubChem CID 3894466) has the molecular formula C28H34N2O and a molecular weight of 414.59 g/mol. Its IUPAC name is 1-heptyl-3,4-dimethyl-2-(1-methyl-2-phenylindol-3-yl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-heptyl-3,4-dimethyl-2-(1-methyl-2-phenylindol-3-yl)-2H-pyrrol-5-one
PubChem CID3894466
Molecular FormulaC28H34N2O
Molecular Weight414.59 g/mol
Exact Mass414.27
IUPAC Name1-heptyl-3,4-dimethyl-2-(1-methyl-2-phenylindol-3-yl)-2H-pyrrol-5-one
SMILESCCCCCCCN1C(=O)C(C)=C(C)C1c1c(-c2ccccc2)n(C)c2ccccc12
InChIInChI=1S/C28H34N2O/c1-5-6-7-8-14-19-30-26(20(2)21(3)28(30)31)25-23-17-12-13-18-24(23)29(4)27(25)22-15-10-9-11-16-22/h9-13,15-18,26H,5-8,14,19H2,1-4H3
InChIKeyZHPQXWBUKAWDCA-UHFFFAOYSA-N
XLogP7.04
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-heptyl-3,4-dimethyl-2-(1-methyl-2-phenylindol-3-yl)-2H-pyrrol-5-one?
The IUPAC name of 1-heptyl-3,4-dimethyl-2-(1-methyl-2-phenylindol-3-yl)-2H-pyrrol-5-one (CID 3894466) is 1-heptyl-3,4-dimethyl-2-(1-methyl-2-phenylindol-3-yl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-heptyl-3,4-dimethyl-2-(1-methyl-2-phenylindol-3-yl)-2H-pyrrol-5-one?
The canonical SMILES for 1-heptyl-3,4-dimethyl-2-(1-methyl-2-phenylindol-3-yl)-2H-pyrrol-5-one is CCCCCCCN1C(=O)C(C)=C(C)C1c1c(-c2ccccc2)n(C)c2ccccc12.
What is the InChIKey of 1-heptyl-3,4-dimethyl-2-(1-methyl-2-phenylindol-3-yl)-2H-pyrrol-5-one?
The InChIKey is ZHPQXWBUKAWDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O/c1-5-6-7-8-14-19-30-26(20(2)21(3)28(30)31)25-23-17-12-13-18-24(23)29(4)27(25)22-15-10-9-11-16-22/h9-13,15-18,26H,5-8,14,19H2,1-4H3.
What are the key properties of 1-heptyl-3,4-dimethyl-2-(1-methyl-2-phenylindol-3-yl)-2H-pyrrol-5-one?
1-heptyl-3,4-dimethyl-2-(1-methyl-2-phenylindol-3-yl)-2H-pyrrol-5-one has a molecular weight of 414.59 g/mol, XLogP of 7.04, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-3,4-dimethyl-2-(1-methyl-2-phenylindol-3-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 3894466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).