1,8-dimethyl-7-(2-pyrrolidin-1-ylethoxymethyl)-5H-pyrido[4,3-b]indole

C20H25N3O — CID 158562894

IUPAC1,8-dimethyl-7-(2-pyrrolidin-1-ylethoxymethyl)-5H-pyrido[4,3-b]indole
SMILESCc1cc2c(cc1COCCN1CCCC1)[nH]c1ccnc(C)c12
InChIInChI=1S/C20H25N3O/c1-14-11-17-19(22-18-5-6-21-15(2)20(17)18)12-16(14)13-24-10-9-23-7-3-4-8-23/h5-6,11-12,22H,3-4,7-10,13H2,1-2H3
InChIKeyHRCKIXBXQJXVMF-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.95
Rot. Bonds5

About 1,8-dimethyl-7-(2-pyrrolidin-1-ylethoxymethyl)-5H-pyrido[4,3-b]indole

1,8-dimethyl-7-(2-pyrrolidin-1-ylethoxymethyl)-5H-pyrido[4,3-b]indole (PubChem CID 158562894) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 1,8-dimethyl-7-(2-pyrrolidin-1-ylethoxymethyl)-5H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name1,8-dimethyl-7-(2-pyrrolidin-1-ylethoxymethyl)-5H-pyrido[4,3-b]indole
PubChem CID158562894
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name1,8-dimethyl-7-(2-pyrrolidin-1-ylethoxymethyl)-5H-pyrido[4,3-b]indole
SMILESCc1cc2c(cc1COCCN1CCCC1)[nH]c1ccnc(C)c12
InChIInChI=1S/C20H25N3O/c1-14-11-17-19(22-18-5-6-21-15(2)20(17)18)12-16(14)13-24-10-9-23-7-3-4-8-23/h5-6,11-12,22H,3-4,7-10,13H2,1-2H3
InChIKeyHRCKIXBXQJXVMF-UHFFFAOYSA-N
XLogP3.95
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1,8-dimethyl-7-(2-pyrrolidin-1-ylethoxymethyl)-5H-pyrido[4,3-b]indole?
The IUPAC name of 1,8-dimethyl-7-(2-pyrrolidin-1-ylethoxymethyl)-5H-pyrido[4,3-b]indole (CID 158562894) is 1,8-dimethyl-7-(2-pyrrolidin-1-ylethoxymethyl)-5H-pyrido[4,3-b]indole.
What is the SMILES notation for 1,8-dimethyl-7-(2-pyrrolidin-1-ylethoxymethyl)-5H-pyrido[4,3-b]indole?
The canonical SMILES for 1,8-dimethyl-7-(2-pyrrolidin-1-ylethoxymethyl)-5H-pyrido[4,3-b]indole is Cc1cc2c(cc1COCCN1CCCC1)[nH]c1ccnc(C)c12.
What is the InChIKey of 1,8-dimethyl-7-(2-pyrrolidin-1-ylethoxymethyl)-5H-pyrido[4,3-b]indole?
The InChIKey is HRCKIXBXQJXVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O/c1-14-11-17-19(22-18-5-6-21-15(2)20(17)18)12-16(14)13-24-10-9-23-7-3-4-8-23/h5-6,11-12,22H,3-4,7-10,13H2,1-2H3.
What are the key properties of 1,8-dimethyl-7-(2-pyrrolidin-1-ylethoxymethyl)-5H-pyrido[4,3-b]indole?
1,8-dimethyl-7-(2-pyrrolidin-1-ylethoxymethyl)-5H-pyrido[4,3-b]indole has a molecular weight of 323.44 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dimethyl-7-(2-pyrrolidin-1-ylethoxymethyl)-5H-pyrido[4,3-b]indole is sourced from PubChem (CID 158562894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).