6-butoxy-3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1H-indole

C22H26N2O — CID 118449921

IUPAC6-butoxy-3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1H-indole
SMILESCCCCOc1ccc2c(C3Nc4ccccc4C3(C)C)c[nH]c2c1
InChIInChI=1S/C22H26N2O/c1-4-5-12-25-15-10-11-16-17(14-23-20(16)13-15)21-22(2,3)18-8-6-7-9-19(18)24-21/h6-11,13-14,21,23-24H,4-5,12H2,1-3H3
InChIKeyRDZKICWIQCTLCL-UHFFFAOYSA-N
MW334.46 g/mol
LogP5.79
Rot. Bonds5

About 6-butoxy-3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1H-indole

6-butoxy-3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1H-indole (PubChem CID 118449921) has the molecular formula C22H26N2O and a molecular weight of 334.46 g/mol. Its IUPAC name is 6-butoxy-3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1H-indole.

Molecular Properties

Compound Name6-butoxy-3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1H-indole
PubChem CID118449921
Molecular FormulaC22H26N2O
Molecular Weight334.46 g/mol
Exact Mass334.20
IUPAC Name6-butoxy-3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1H-indole
SMILESCCCCOc1ccc2c(C3Nc4ccccc4C3(C)C)c[nH]c2c1
InChIInChI=1S/C22H26N2O/c1-4-5-12-25-15-10-11-16-17(14-23-20(16)13-15)21-22(2,3)18-8-6-7-9-19(18)24-21/h6-11,13-14,21,23-24H,4-5,12H2,1-3H3
InChIKeyRDZKICWIQCTLCL-UHFFFAOYSA-N
XLogP5.79
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.46
LogP ≤ 55.79
H-Bond Donors ≤ 52
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 6-butoxy-3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1H-indole?
The IUPAC name of 6-butoxy-3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1H-indole (CID 118449921) is 6-butoxy-3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1H-indole.
What is the SMILES notation for 6-butoxy-3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1H-indole?
The canonical SMILES for 6-butoxy-3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1H-indole is CCCCOc1ccc2c(C3Nc4ccccc4C3(C)C)c[nH]c2c1.
What is the InChIKey of 6-butoxy-3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1H-indole?
The InChIKey is RDZKICWIQCTLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O/c1-4-5-12-25-15-10-11-16-17(14-23-20(16)13-15)21-22(2,3)18-8-6-7-9-19(18)24-21/h6-11,13-14,21,23-24H,4-5,12H2,1-3H3.
What are the key properties of 6-butoxy-3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1H-indole?
6-butoxy-3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1H-indole has a molecular weight of 334.46 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1H-indole is sourced from PubChem (CID 118449921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).