[1-(5-ethylsulfanyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl]methyl 2,2-difluoro-2-phosphanylacetate

C22H28F2N3O3PS — CID 143296481

IUPAC[1-(5-ethylsulfanyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl]methyl 2,2-difluoro-2-phosphanylacetate
SMILESCCSn1c2c(c3cc(C(=O)N4CCC(COC(=O)C(F)(F)P)CC4)ccc31)CNCC2
InChIInChI=1S/C22H28F2N3O3PS/c1-2-32-27-18-4-3-15(11-16(18)17-12-25-8-5-19(17)27)20(28)26-9-6-14(7-10-26)13-30-21(29)22(23,24)31/h3-4,11,14,25H,2,5-10,12-13,31H2,1H3
InChIKeyFXJPKCKYCSINEJ-UHFFFAOYSA-N
MW483.52 g/mol
LogP3.67
Rot. Bonds6

About [1-(5-ethylsulfanyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl]methyl 2,2-difluoro-2-phosphanylacetate

[1-(5-ethylsulfanyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl]methyl 2,2-difluoro-2-phosphanylacetate (PubChem CID 143296481) has the molecular formula C22H28F2N3O3PS and a molecular weight of 483.52 g/mol. Its IUPAC name is [1-(5-ethylsulfanyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl]methyl 2,2-difluoro-2-phosphanylacetate.

Molecular Properties

Compound Name[1-(5-ethylsulfanyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl]methyl 2,2-difluoro-2-phosphanylacetate
PubChem CID143296481
Molecular FormulaC22H28F2N3O3PS
Molecular Weight483.52 g/mol
Exact Mass483.16
IUPAC Name[1-(5-ethylsulfanyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl]methyl 2,2-difluoro-2-phosphanylacetate
SMILESCCSn1c2c(c3cc(C(=O)N4CCC(COC(=O)C(F)(F)P)CC4)ccc31)CNCC2
InChIInChI=1S/C22H28F2N3O3PS/c1-2-32-27-18-4-3-15(11-16(18)17-12-25-8-5-19(17)27)20(28)26-9-6-14(7-10-26)13-30-21(29)22(23,24)31/h3-4,11,14,25H,2,5-10,12-13,31H2,1H3
InChIKeyFXJPKCKYCSINEJ-UHFFFAOYSA-N
XLogP3.67
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-(5-ethylsulfanyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl]methyl 2,2-difluoro-2-phosphanylacetate with MolForge

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Related Compounds

Unii-4L8EG56vda
CID 24894028
ethyl 1-[(5-methyl-1H-indol-2-yl)carbonyl]piperidine-4-carboxylate
CID 4986202
2,3-dimethyl-N-[3-(morpholin-4-yl)propyl]-1H-indole-5-carboxamide
CID 20939971
8-[(4-methylpiperidin-1-yl)carbonyl]-5-(propylsulfonyl)-2-(tetrahydro-2H-pyran-4-yl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 11853349
8-[(4-methylpiperidin-1-yl)carbonyl]-5-(methylsulfonyl)-2-(tetrahydro-2H-pyran-4-yl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 11853591
1-Benzyl-2,3-dimethyl-N-[3-(morpholin-4-YL)propyl]-1H-indole-5-carboxamide
CID 20940135
(4-methylpiperidin-1-yl)-[2-(oxan-4-yl)-5-propan-2-ylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone
CID 57390959
N-ethyl-8-(4-methylpiperidine-1-carbonyl)-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-5-sulfonamide
CID 57397985
(6R)-N-[4-(2-fluoroethylamino)-4-oxobutyl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide
CID 57606098
ethyl 1-(6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)piperidine-3-carboxylate
CID 25161930
Ethyl 1-[4-[2-(2-methylindol-1-yl)ethylcarbamoyl]phenyl]piperidine-4-carboxylate
CID 90680581
methyl 4-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]butanoate
CID 2539096

Frequently Asked Questions

What is the IUPAC name of [1-(5-ethylsulfanyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl]methyl 2,2-difluoro-2-phosphanylacetate?
The IUPAC name of [1-(5-ethylsulfanyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl]methyl 2,2-difluoro-2-phosphanylacetate (CID 143296481) is [1-(5-ethylsulfanyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl]methyl 2,2-difluoro-2-phosphanylacetate.
What is the SMILES notation for [1-(5-ethylsulfanyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl]methyl 2,2-difluoro-2-phosphanylacetate?
The canonical SMILES for [1-(5-ethylsulfanyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl]methyl 2,2-difluoro-2-phosphanylacetate is CCSn1c2c(c3cc(C(=O)N4CCC(COC(=O)C(F)(F)P)CC4)ccc31)CNCC2.
What is the InChIKey of [1-(5-ethylsulfanyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl]methyl 2,2-difluoro-2-phosphanylacetate?
The InChIKey is FXJPKCKYCSINEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N3O3PS/c1-2-32-27-18-4-3-15(11-16(18)17-12-25-8-5-19(17)27)20(28)26-9-6-14(7-10-26)13-30-21(29)22(23,24)31/h3-4,11,14,25H,2,5-10,12-13,31H2,1H3.
What are the key properties of [1-(5-ethylsulfanyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl]methyl 2,2-difluoro-2-phosphanylacetate?
[1-(5-ethylsulfanyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl]methyl 2,2-difluoro-2-phosphanylacetate has a molecular weight of 483.52 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-ethylsulfanyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carbonyl)piperidin-4-yl]methyl 2,2-difluoro-2-phosphanylacetate is sourced from PubChem (CID 143296481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).