2,5-dimethyl-1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]indole

C24H30N2O — CID 143447161

IUPAC2,5-dimethyl-1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]indole
SMILESCc1ccc2c(c1)cc(C)n2-c1ccc(OCCCCN2CCCC2)cc1
InChIInChI=1S/C24H30N2O/c1-19-7-12-24-21(17-19)18-20(2)26(24)22-8-10-23(11-9-22)27-16-6-5-15-25-13-3-4-14-25/h7-12,17-18H,3-6,13-16H2,1-2H3
InChIKeyIIJILBRETREVEL-UHFFFAOYSA-N
MW362.52 g/mol
LogP5.50
Rot. Bonds7

About 2,5-dimethyl-1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]indole

2,5-dimethyl-1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]indole (PubChem CID 143447161) has the molecular formula C24H30N2O and a molecular weight of 362.52 g/mol. Its IUPAC name is 2,5-dimethyl-1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]indole.

Molecular Properties

Compound Name2,5-dimethyl-1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]indole
PubChem CID143447161
Molecular FormulaC24H30N2O
Molecular Weight362.52 g/mol
Exact Mass362.24
IUPAC Name2,5-dimethyl-1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]indole
SMILESCc1ccc2c(c1)cc(C)n2-c1ccc(OCCCCN2CCCC2)cc1
InChIInChI=1S/C24H30N2O/c1-19-7-12-24-21(17-19)18-20(2)26(24)22-8-10-23(11-9-22)27-16-6-5-15-25-13-3-4-14-25/h7-12,17-18H,3-6,13-16H2,1-2H3
InChIKeyIIJILBRETREVEL-UHFFFAOYSA-N
XLogP5.50
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.52
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]indole
CID 16659553
2,5-bis(methylsulfonyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]indole
CID 69130162
2,6-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-4-one
CID 11509385
1-[6-(3-methylphenoxy)hexyl]pyrrolidine
CID 2057335
5-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole
CID 67198599
1-[4-(3,4-dimethylphenoxy)butyl]azepane
CID 2194954
1-[3-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2-methylindole
CID 16659556
2-cyclopropyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]indole
CID 16660199
3,6-dimethyl-9-(4-pentoxyphenyl)carbazole
CID 59683855
1-[4-(4-iodophenoxy)butyl]pyrrolidine
CID 2232625
1-[6-(4-tert-butylphenoxy)hexyl]pyrrolidine
CID 2232435
3,6-dimethyl-9-(4-octoxyphenyl)carbazole
CID 21042265

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]indole?
The IUPAC name of 2,5-dimethyl-1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]indole (CID 143447161) is 2,5-dimethyl-1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]indole.
What is the SMILES notation for 2,5-dimethyl-1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]indole?
The canonical SMILES for 2,5-dimethyl-1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]indole is Cc1ccc2c(c1)cc(C)n2-c1ccc(OCCCCN2CCCC2)cc1.
What is the InChIKey of 2,5-dimethyl-1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]indole?
The InChIKey is IIJILBRETREVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O/c1-19-7-12-24-21(17-19)18-20(2)26(24)22-8-10-23(11-9-22)27-16-6-5-15-25-13-3-4-14-25/h7-12,17-18H,3-6,13-16H2,1-2H3.
What are the key properties of 2,5-dimethyl-1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]indole?
2,5-dimethyl-1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]indole has a molecular weight of 362.52 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]indole is sourced from PubChem (CID 143447161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).