ethane;9-[(4-fluorophenyl)methyl]-3-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole

C21H25FN2 — CID 145194438

IUPACethane;9-[(4-fluorophenyl)methyl]-3-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole
SMILESCC.CC1Cc2c(n(Cc3ccc(F)cc3)c3ccccc23)CN1
InChIInChI=1S/C19H19FN2.C2H6/c1-13-10-17-16-4-2-3-5-18(16)22(19(17)11-21-13)12-14-6-8-15(20)9-7-14;1-2/h2-9,13,21H,10-12H2,1H3;1-2H3
InChIKeyCIPJYIXZOSVHAI-UHFFFAOYSA-N
MW324.44 g/mol
LogP4.89
Rot. Bonds2

About ethane;9-[(4-fluorophenyl)methyl]-3-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole

ethane;9-[(4-fluorophenyl)methyl]-3-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole (PubChem CID 145194438) has the molecular formula C21H25FN2 and a molecular weight of 324.44 g/mol. Its IUPAC name is ethane;9-[(4-fluorophenyl)methyl]-3-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Nameethane;9-[(4-fluorophenyl)methyl]-3-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole
PubChem CID145194438
Molecular FormulaC21H25FN2
Molecular Weight324.44 g/mol
Exact Mass324.20
IUPAC Nameethane;9-[(4-fluorophenyl)methyl]-3-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole
SMILESCC.CC1Cc2c(n(Cc3ccc(F)cc3)c3ccccc23)CN1
InChIInChI=1S/C19H19FN2.C2H6/c1-13-10-17-16-4-2-3-5-18(16)22(19(17)11-21-13)12-14-6-8-15(20)9-7-14;1-2/h2-9,13,21H,10-12H2,1H3;1-2H3
InChIKeyCIPJYIXZOSVHAI-UHFFFAOYSA-N
XLogP4.89
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(15S)-8-[(4-fluorophenyl)methyl]-13-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 122535055
S-[4-[(6-methoxy-3-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)methyl]phenyl]thiohydroxylamine
CID 170621320
tert-butyl 9-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
CID 118103551
2-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]acetic acid
CID 118103510
9-[(4-fluorophenyl)methyl]-4,4-dimethyl-2,3-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydrochloride
CID 118096947
tert-butyl 2-[17-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]acetate
CID 122513076
9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylic acid
CID 90878202
2,6-dimethyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
CID 170405716
2-[8-[(4-fluorophenyl)methyl]-14-methylidene-12-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]acetonitrile
CID 118103447
N-hydroxy-4-(1,2,3,4-tetrahydropyrido[3,4-b]indol-9-ylmethyl)benzamide
CID 50899051
sodium 3-[[9-[(4-fluorophenyl)methyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carbonyl]-formylamino]propanoate
CID 144849238
8-fluoro-3-methyl-5-(2-pyridin-2-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole
CID 142759095

Frequently Asked Questions

What is the IUPAC name of ethane;9-[(4-fluorophenyl)methyl]-3-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole?
The IUPAC name of ethane;9-[(4-fluorophenyl)methyl]-3-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole (CID 145194438) is ethane;9-[(4-fluorophenyl)methyl]-3-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for ethane;9-[(4-fluorophenyl)methyl]-3-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for ethane;9-[(4-fluorophenyl)methyl]-3-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole is CC.CC1Cc2c(n(Cc3ccc(F)cc3)c3ccccc23)CN1.
What is the InChIKey of ethane;9-[(4-fluorophenyl)methyl]-3-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole?
The InChIKey is CIPJYIXZOSVHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2.C2H6/c1-13-10-17-16-4-2-3-5-18(16)22(19(17)11-21-13)12-14-6-8-15(20)9-7-14;1-2/h2-9,13,21H,10-12H2,1H3;1-2H3.
What are the key properties of ethane;9-[(4-fluorophenyl)methyl]-3-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole?
ethane;9-[(4-fluorophenyl)methyl]-3-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole has a molecular weight of 324.44 g/mol, XLogP of 4.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;9-[(4-fluorophenyl)methyl]-3-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 145194438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).