5-methyl-7-[6-[5-[2-(1,1,1-trifluoro-3-piperidin-4-ylpropan-2-yl)oxyethoxy]pentoxy]-3-pyridinyl]pyrido[4,3-b]indole

C32H39F3N4O3 — CID 134489096

IUPAC5-methyl-7-[6-[5-[2-(1,1,1-trifluoro-3-piperidin-4-ylpropan-2-yl)oxyethoxy]pentoxy]-3-pyridinyl]pyrido[4,3-b]indole
SMILESCn1c2ccncc2c2ccc(-c3ccc(OCCCCCOCCOC(CC4CCNCC4)C(F)(F)F)nc3)cc21
InChIInChI=1S/C32H39F3N4O3/c1-39-28-11-14-37-22-27(28)26-7-5-24(20-29(26)39)25-6-8-31(38-21-25)42-16-4-2-3-15-40-17-18-41-30(32(33,34)35)19-23-9-12-36-13-10-23/h5-8,11,14,20-23,30,36H,2-4,9-10,12-13,15-19H2,1H3
InChIKeyKCAWUJGXTOXYEE-UHFFFAOYSA-N
MW584.68 g/mol
LogP6.69
Rot. Bonds14

About 5-methyl-7-[6-[5-[2-(1,1,1-trifluoro-3-piperidin-4-ylpropan-2-yl)oxyethoxy]pentoxy]-3-pyridinyl]pyrido[4,3-b]indole

5-methyl-7-[6-[5-[2-(1,1,1-trifluoro-3-piperidin-4-ylpropan-2-yl)oxyethoxy]pentoxy]-3-pyridinyl]pyrido[4,3-b]indole (PubChem CID 134489096) has the molecular formula C32H39F3N4O3 and a molecular weight of 584.68 g/mol. Its IUPAC name is 5-methyl-7-[6-[5-[2-(1,1,1-trifluoro-3-piperidin-4-ylpropan-2-yl)oxyethoxy]pentoxy]-3-pyridinyl]pyrido[4,3-b]indole.

Molecular Properties

Compound Name5-methyl-7-[6-[5-[2-(1,1,1-trifluoro-3-piperidin-4-ylpropan-2-yl)oxyethoxy]pentoxy]-3-pyridinyl]pyrido[4,3-b]indole
PubChem CID134489096
Molecular FormulaC32H39F3N4O3
Molecular Weight584.68 g/mol
Exact Mass584.30
IUPAC Name5-methyl-7-[6-[5-[2-(1,1,1-trifluoro-3-piperidin-4-ylpropan-2-yl)oxyethoxy]pentoxy]-3-pyridinyl]pyrido[4,3-b]indole
SMILESCn1c2ccncc2c2ccc(-c3ccc(OCCCCCOCCOC(CC4CCNCC4)C(F)(F)F)nc3)cc21
InChIInChI=1S/C32H39F3N4O3/c1-39-28-11-14-37-22-27(28)26-7-5-24(20-29(26)39)25-6-8-31(38-21-25)42-16-4-2-3-15-40-17-18-41-30(32(33,34)35)19-23-9-12-36-13-10-23/h5-8,11,14,20-23,30,36H,2-4,9-10,12-13,15-19H2,1H3
InChIKeyKCAWUJGXTOXYEE-UHFFFAOYSA-N
XLogP6.69
TPSA70.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.68
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-[6-[5-[2-(1,1,1-trifluoro-3-piperidin-4-ylpropan-2-yl)oxyethoxy]pentoxy]-3-pyridinyl]pyrido[4,3-b]indole?
The IUPAC name of 5-methyl-7-[6-[5-[2-(1,1,1-trifluoro-3-piperidin-4-ylpropan-2-yl)oxyethoxy]pentoxy]-3-pyridinyl]pyrido[4,3-b]indole (CID 134489096) is 5-methyl-7-[6-[5-[2-(1,1,1-trifluoro-3-piperidin-4-ylpropan-2-yl)oxyethoxy]pentoxy]-3-pyridinyl]pyrido[4,3-b]indole.
What is the SMILES notation for 5-methyl-7-[6-[5-[2-(1,1,1-trifluoro-3-piperidin-4-ylpropan-2-yl)oxyethoxy]pentoxy]-3-pyridinyl]pyrido[4,3-b]indole?
The canonical SMILES for 5-methyl-7-[6-[5-[2-(1,1,1-trifluoro-3-piperidin-4-ylpropan-2-yl)oxyethoxy]pentoxy]-3-pyridinyl]pyrido[4,3-b]indole is Cn1c2ccncc2c2ccc(-c3ccc(OCCCCCOCCOC(CC4CCNCC4)C(F)(F)F)nc3)cc21.
What is the InChIKey of 5-methyl-7-[6-[5-[2-(1,1,1-trifluoro-3-piperidin-4-ylpropan-2-yl)oxyethoxy]pentoxy]-3-pyridinyl]pyrido[4,3-b]indole?
The InChIKey is KCAWUJGXTOXYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N4O3/c1-39-28-11-14-37-22-27(28)26-7-5-24(20-29(26)39)25-6-8-31(38-21-25)42-16-4-2-3-15-40-17-18-41-30(32(33,34)35)19-23-9-12-36-13-10-23/h5-8,11,14,20-23,30,36H,2-4,9-10,12-13,15-19H2,1H3.
What are the key properties of 5-methyl-7-[6-[5-[2-(1,1,1-trifluoro-3-piperidin-4-ylpropan-2-yl)oxyethoxy]pentoxy]-3-pyridinyl]pyrido[4,3-b]indole?
5-methyl-7-[6-[5-[2-(1,1,1-trifluoro-3-piperidin-4-ylpropan-2-yl)oxyethoxy]pentoxy]-3-pyridinyl]pyrido[4,3-b]indole has a molecular weight of 584.68 g/mol, XLogP of 6.69, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-[6-[5-[2-(1,1,1-trifluoro-3-piperidin-4-ylpropan-2-yl)oxyethoxy]pentoxy]-3-pyridinyl]pyrido[4,3-b]indole is sourced from PubChem (CID 134489096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).