9-ethyl-2-methyl-3-[[2-(trifluoromethyl)pyrrol-1-yl]methyl]-1,2,3,4-tetrahydrocarbazole

C21H23F3N2 — CID 175844250

IUPAC9-ethyl-2-methyl-3-[[2-(trifluoromethyl)pyrrol-1-yl]methyl]-1,2,3,4-tetrahydrocarbazole
SMILESCCn1c2c(c3ccccc31)CC(Cn1cccc1C(F)(F)F)C(C)C2
InChIInChI=1S/C21H23F3N2/c1-3-26-18-8-5-4-7-16(18)17-12-15(14(2)11-19(17)26)13-25-10-6-9-20(25)21(22,23)24/h4-10,14-15H,3,11-13H2,1-2H3
InChIKeyQJMZSPWEMNDJMW-UHFFFAOYSA-N
MW360.42 g/mol
LogP5.53
Rot. Bonds3

About 9-ethyl-2-methyl-3-[[2-(trifluoromethyl)pyrrol-1-yl]methyl]-1,2,3,4-tetrahydrocarbazole

9-ethyl-2-methyl-3-[[2-(trifluoromethyl)pyrrol-1-yl]methyl]-1,2,3,4-tetrahydrocarbazole (PubChem CID 175844250) has the molecular formula C21H23F3N2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 9-ethyl-2-methyl-3-[[2-(trifluoromethyl)pyrrol-1-yl]methyl]-1,2,3,4-tetrahydrocarbazole.

Molecular Properties

Compound Name9-ethyl-2-methyl-3-[[2-(trifluoromethyl)pyrrol-1-yl]methyl]-1,2,3,4-tetrahydrocarbazole
PubChem CID175844250
Molecular FormulaC21H23F3N2
Molecular Weight360.42 g/mol
Exact Mass360.18
IUPAC Name9-ethyl-2-methyl-3-[[2-(trifluoromethyl)pyrrol-1-yl]methyl]-1,2,3,4-tetrahydrocarbazole
SMILESCCn1c2c(c3ccccc31)CC(Cn1cccc1C(F)(F)F)C(C)C2
InChIInChI=1S/C21H23F3N2/c1-3-26-18-8-5-4-7-16(18)17-12-15(14(2)11-19(17)26)13-25-10-6-9-20(25)21(22,23)24/h4-10,14-15H,3,11-13H2,1-2H3
InChIKeyQJMZSPWEMNDJMW-UHFFFAOYSA-N
XLogP5.53
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.42
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-ethyl-2-methyl-3-[[2-(trifluoromethyl)pyrrol-1-yl]methyl]-2,3-dihydro-1H-carbazol-4-one
CID 175483174
9-ethyl-2,4-dihydro-1H-carbazol-3-one
CID 12026697
5-ethyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 126571284
2-(2-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)ethanol
CID 141282093
ethane;9-[(4-fluorophenyl)methyl]-3-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole
CID 145194438
12-ethyl-2-methyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine
CID 171986129
4-[7-(hydroxyamino)-7-oxoheptyl]-2,3-dihydro-1H-cyclopenta[b]indole-2-carboxylic acid
CID 175145821
5-ethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid
CID 130233349
21-ethyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
CID 20520657
9H-carbazole;9-ethylcarbazole
CID 159391034
9-ethyl-3-(trifluoromethoxy)carbazole
CID 150548469
ethane;4-ethyl-3,3-dimethyl-1,2-dihydrocyclopenta[b]indole
CID 158823600

Frequently Asked Questions

What is the IUPAC name of 9-ethyl-2-methyl-3-[[2-(trifluoromethyl)pyrrol-1-yl]methyl]-1,2,3,4-tetrahydrocarbazole?
The IUPAC name of 9-ethyl-2-methyl-3-[[2-(trifluoromethyl)pyrrol-1-yl]methyl]-1,2,3,4-tetrahydrocarbazole (CID 175844250) is 9-ethyl-2-methyl-3-[[2-(trifluoromethyl)pyrrol-1-yl]methyl]-1,2,3,4-tetrahydrocarbazole.
What is the SMILES notation for 9-ethyl-2-methyl-3-[[2-(trifluoromethyl)pyrrol-1-yl]methyl]-1,2,3,4-tetrahydrocarbazole?
The canonical SMILES for 9-ethyl-2-methyl-3-[[2-(trifluoromethyl)pyrrol-1-yl]methyl]-1,2,3,4-tetrahydrocarbazole is CCn1c2c(c3ccccc31)CC(Cn1cccc1C(F)(F)F)C(C)C2.
What is the InChIKey of 9-ethyl-2-methyl-3-[[2-(trifluoromethyl)pyrrol-1-yl]methyl]-1,2,3,4-tetrahydrocarbazole?
The InChIKey is QJMZSPWEMNDJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2/c1-3-26-18-8-5-4-7-16(18)17-12-15(14(2)11-19(17)26)13-25-10-6-9-20(25)21(22,23)24/h4-10,14-15H,3,11-13H2,1-2H3.
What are the key properties of 9-ethyl-2-methyl-3-[[2-(trifluoromethyl)pyrrol-1-yl]methyl]-1,2,3,4-tetrahydrocarbazole?
9-ethyl-2-methyl-3-[[2-(trifluoromethyl)pyrrol-1-yl]methyl]-1,2,3,4-tetrahydrocarbazole has a molecular weight of 360.42 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-2-methyl-3-[[2-(trifluoromethyl)pyrrol-1-yl]methyl]-1,2,3,4-tetrahydrocarbazole is sourced from PubChem (CID 175844250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).