3-(4-cyclopenta-2,4-dien-1-ylbutyl)-2,3-dimethyl-1-(2-phenoxyethyl)indol-1-ium

C27H32NO+ — CID 59347593

IUPAC3-(4-cyclopenta-2,4-dien-1-ylbutyl)-2,3-dimethyl-1-(2-phenoxyethyl)indol-1-ium
SMILESCC1=[N+](CCOc2ccccc2)c2ccccc2C1(C)CCCCC1C=CC=C1
InChIInChI=1S/C27H32NO/c1-22-27(2,19-11-10-14-23-12-6-7-13-23)25-17-8-9-18-26(25)28(22)20-21-29-24-15-4-3-5-16-24/h3-9,12-13,15-18,23H,10-11,14,19-21H2,1-2H3/q+1
InChIKeyRKUMAIQQPMQGBM-UHFFFAOYSA-N
MW386.56 g/mol
LogP6.44
Rot. Bonds9

About 3-(4-cyclopenta-2,4-dien-1-ylbutyl)-2,3-dimethyl-1-(2-phenoxyethyl)indol-1-ium

3-(4-cyclopenta-2,4-dien-1-ylbutyl)-2,3-dimethyl-1-(2-phenoxyethyl)indol-1-ium (PubChem CID 59347593) has the molecular formula C27H32NO+ and a molecular weight of 386.56 g/mol. Its IUPAC name is 3-(4-cyclopenta-2,4-dien-1-ylbutyl)-2,3-dimethyl-1-(2-phenoxyethyl)indol-1-ium.

Molecular Properties

Compound Name3-(4-cyclopenta-2,4-dien-1-ylbutyl)-2,3-dimethyl-1-(2-phenoxyethyl)indol-1-ium
PubChem CID59347593
Molecular FormulaC27H32NO+
Molecular Weight386.56 g/mol
Exact Mass386.25
IUPAC Name3-(4-cyclopenta-2,4-dien-1-ylbutyl)-2,3-dimethyl-1-(2-phenoxyethyl)indol-1-ium
SMILESCC1=[N+](CCOc2ccccc2)c2ccccc2C1(C)CCCCC1C=CC=C1
InChIInChI=1S/C27H32NO/c1-22-27(2,19-11-10-14-23-12-6-7-13-23)25-17-8-9-18-26(25)28(22)20-21-29-24-15-4-3-5-16-24/h3-9,12-13,15-18,23H,10-11,14,19-21H2,1-2H3/q+1
InChIKeyRKUMAIQQPMQGBM-UHFFFAOYSA-N
XLogP6.44
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.56
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclopenta-2,4-dien-1-ylbutyl)-2,3-dimethyl-1-(2-phenoxyethyl)indol-1-ium?
The IUPAC name of 3-(4-cyclopenta-2,4-dien-1-ylbutyl)-2,3-dimethyl-1-(2-phenoxyethyl)indol-1-ium (CID 59347593) is 3-(4-cyclopenta-2,4-dien-1-ylbutyl)-2,3-dimethyl-1-(2-phenoxyethyl)indol-1-ium.
What is the SMILES notation for 3-(4-cyclopenta-2,4-dien-1-ylbutyl)-2,3-dimethyl-1-(2-phenoxyethyl)indol-1-ium?
The canonical SMILES for 3-(4-cyclopenta-2,4-dien-1-ylbutyl)-2,3-dimethyl-1-(2-phenoxyethyl)indol-1-ium is CC1=[N+](CCOc2ccccc2)c2ccccc2C1(C)CCCCC1C=CC=C1.
What is the InChIKey of 3-(4-cyclopenta-2,4-dien-1-ylbutyl)-2,3-dimethyl-1-(2-phenoxyethyl)indol-1-ium?
The InChIKey is RKUMAIQQPMQGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32NO/c1-22-27(2,19-11-10-14-23-12-6-7-13-23)25-17-8-9-18-26(25)28(22)20-21-29-24-15-4-3-5-16-24/h3-9,12-13,15-18,23H,10-11,14,19-21H2,1-2H3/q+1.
What are the key properties of 3-(4-cyclopenta-2,4-dien-1-ylbutyl)-2,3-dimethyl-1-(2-phenoxyethyl)indol-1-ium?
3-(4-cyclopenta-2,4-dien-1-ylbutyl)-2,3-dimethyl-1-(2-phenoxyethyl)indol-1-ium has a molecular weight of 386.56 g/mol, XLogP of 6.44, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclopenta-2,4-dien-1-ylbutyl)-2,3-dimethyl-1-(2-phenoxyethyl)indol-1-ium is sourced from PubChem (CID 59347593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).