1-methyl-7-(4,4,4-trifluorobutoxy)-9H-pyrido[3,4-b]indole

C16H15F3N2O — CID 50994008

IUPAC1-methyl-7-(4,4,4-trifluorobutoxy)-9H-pyrido[3,4-b]indole
SMILESCc1nccc2c1[nH]c1cc(OCCCC(F)(F)F)ccc12
InChIInChI=1S/C16H15F3N2O/c1-10-15-13(5-7-20-10)12-4-3-11(9-14(12)21-15)22-8-2-6-16(17,18)19/h3-5,7,9,21H,2,6,8H2,1H3
InChIKeyDTZUQYMIOUZBFU-UHFFFAOYSA-N
MW308.30 g/mol
LogP4.75
Rot. Bonds4

About 1-methyl-7-(4,4,4-trifluorobutoxy)-9H-pyrido[3,4-b]indole

1-methyl-7-(4,4,4-trifluorobutoxy)-9H-pyrido[3,4-b]indole (PubChem CID 50994008) has the molecular formula C16H15F3N2O and a molecular weight of 308.30 g/mol. Its IUPAC name is 1-methyl-7-(4,4,4-trifluorobutoxy)-9H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-methyl-7-(4,4,4-trifluorobutoxy)-9H-pyrido[3,4-b]indole
PubChem CID50994008
Molecular FormulaC16H15F3N2O
Molecular Weight308.30 g/mol
Exact Mass308.11
IUPAC Name1-methyl-7-(4,4,4-trifluorobutoxy)-9H-pyrido[3,4-b]indole
SMILESCc1nccc2c1[nH]c1cc(OCCCC(F)(F)F)ccc12
InChIInChI=1S/C16H15F3N2O/c1-10-15-13(5-7-20-10)12-4-3-11(9-14(12)21-15)22-8-2-6-16(17,18)19/h3-5,7,9,21H,2,6,8H2,1H3
InChIKeyDTZUQYMIOUZBFU-UHFFFAOYSA-N
XLogP4.75
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 54.75
H-Bond Donors ≤ 51
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-methyl-7-(4,4,4-trifluorobutoxy)-9H-pyrido[3,4-b]indole?
The IUPAC name of 1-methyl-7-(4,4,4-trifluorobutoxy)-9H-pyrido[3,4-b]indole (CID 50994008) is 1-methyl-7-(4,4,4-trifluorobutoxy)-9H-pyrido[3,4-b]indole.
What is the SMILES notation for 1-methyl-7-(4,4,4-trifluorobutoxy)-9H-pyrido[3,4-b]indole?
The canonical SMILES for 1-methyl-7-(4,4,4-trifluorobutoxy)-9H-pyrido[3,4-b]indole is Cc1nccc2c1[nH]c1cc(OCCCC(F)(F)F)ccc12.
What is the InChIKey of 1-methyl-7-(4,4,4-trifluorobutoxy)-9H-pyrido[3,4-b]indole?
The InChIKey is DTZUQYMIOUZBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O/c1-10-15-13(5-7-20-10)12-4-3-11(9-14(12)21-15)22-8-2-6-16(17,18)19/h3-5,7,9,21H,2,6,8H2,1H3.
What are the key properties of 1-methyl-7-(4,4,4-trifluorobutoxy)-9H-pyrido[3,4-b]indole?
1-methyl-7-(4,4,4-trifluorobutoxy)-9H-pyrido[3,4-b]indole has a molecular weight of 308.30 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-(4,4,4-trifluorobutoxy)-9H-pyrido[3,4-b]indole is sourced from PubChem (CID 50994008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).