1-[6-methoxy-1'-[(3,4,5-trifluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-pyrrolidine]-2-yl]ethanone

C24H24F3N3O2 — CID 126474315

IUPAC1-[6-methoxy-1'-[(3,4,5-trifluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-pyrrolidine]-2-yl]ethanone
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(C(C)=O)C31CCN(Cc2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C24H24F3N3O2/c1-14(31)30-7-5-17-18-11-16(32-2)3-4-21(18)28-23(17)24(30)6-8-29(13-24)12-15-9-19(25)22(27)20(26)10-15/h3-4,9-11,28H,5-8,12-13H2,1-2H3
InChIKeyWXLBMWJHYKKOFB-UHFFFAOYSA-N
MW443.47 g/mol
LogP4.10
Rot. Bonds3

About 1-[6-methoxy-1'-[(3,4,5-trifluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-pyrrolidine]-2-yl]ethanone

1-[6-methoxy-1'-[(3,4,5-trifluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-pyrrolidine]-2-yl]ethanone (PubChem CID 126474315) has the molecular formula C24H24F3N3O2 and a molecular weight of 443.47 g/mol. Its IUPAC name is 1-[6-methoxy-1'-[(3,4,5-trifluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-pyrrolidine]-2-yl]ethanone.

Molecular Properties

Compound Name1-[6-methoxy-1'-[(3,4,5-trifluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-pyrrolidine]-2-yl]ethanone
PubChem CID126474315
Molecular FormulaC24H24F3N3O2
Molecular Weight443.47 g/mol
Exact Mass443.18
IUPAC Name1-[6-methoxy-1'-[(3,4,5-trifluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-pyrrolidine]-2-yl]ethanone
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(C(C)=O)C31CCN(Cc2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C24H24F3N3O2/c1-14(31)30-7-5-17-18-11-16(32-2)3-4-21(18)28-23(17)24(30)6-8-29(13-24)12-15-9-19(25)22(27)20(26)10-15/h3-4,9-11,28H,5-8,12-13H2,1-2H3
InChIKeyWXLBMWJHYKKOFB-UHFFFAOYSA-N
XLogP4.10
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 1-[6-methoxy-1'-[(3,4,5-trifluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-pyrrolidine]-2-yl]ethanone with MolForge

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Related Compounds

cyclobutyl-(6-methoxy-2-methylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-piperidine]-1'-yl)methanone
CID 110197664
1'-[(2,4-difluorophenyl)methyl]-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine]
CID 162650712
ethyl (1S)-2-(2-chloroacetyl)-6-methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate
CID 42108608
1'-[(3-chloro-2,6-difluorophenyl)methyl]-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]
CID 162670826
6-methoxy-1-methyl-2,3,4,9-tetrahydrocarbazole-1-carboxylic acid
CID 84742547
(2R)-12-methoxy-2-methyl-5λ6-thia-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraene 5,5-dioxide
CID 134949218
(1R)-N-ethyl-6-methoxy-1'-methyl-2'-oxospiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2-carboxamide
CID 8016026
(Z)-3-hydroxy-1-(7-methoxy-2,4-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-methylbut-2-en-1-one
CID 54751084
1'-(furan-2-ylmethyl)-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]
CID 162661075
ethyl (15S)-7-methoxy-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 118351527
6-methoxy-1'-[2-(3-methoxyphenoxy)ethyl]spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine]
CID 11429696
[4'-[2-(dimethylamino)-3-fluorophenyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-yl]-(3-methoxyphenyl)methanone
CID 140741659

Frequently Asked Questions

What is the IUPAC name of 1-[6-methoxy-1'-[(3,4,5-trifluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-pyrrolidine]-2-yl]ethanone?
The IUPAC name of 1-[6-methoxy-1'-[(3,4,5-trifluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-pyrrolidine]-2-yl]ethanone (CID 126474315) is 1-[6-methoxy-1'-[(3,4,5-trifluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-pyrrolidine]-2-yl]ethanone.
What is the SMILES notation for 1-[6-methoxy-1'-[(3,4,5-trifluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-pyrrolidine]-2-yl]ethanone?
The canonical SMILES for 1-[6-methoxy-1'-[(3,4,5-trifluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-pyrrolidine]-2-yl]ethanone is COc1ccc2[nH]c3c(c2c1)CCN(C(C)=O)C31CCN(Cc2cc(F)c(F)c(F)c2)C1.
What is the InChIKey of 1-[6-methoxy-1'-[(3,4,5-trifluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-pyrrolidine]-2-yl]ethanone?
The InChIKey is WXLBMWJHYKKOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O2/c1-14(31)30-7-5-17-18-11-16(32-2)3-4-21(18)28-23(17)24(30)6-8-29(13-24)12-15-9-19(25)22(27)20(26)10-15/h3-4,9-11,28H,5-8,12-13H2,1-2H3.
What are the key properties of 1-[6-methoxy-1'-[(3,4,5-trifluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-pyrrolidine]-2-yl]ethanone?
1-[6-methoxy-1'-[(3,4,5-trifluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-pyrrolidine]-2-yl]ethanone has a molecular weight of 443.47 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methoxy-1'-[(3,4,5-trifluorophenyl)methyl]spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-pyrrolidine]-2-yl]ethanone is sourced from PubChem (CID 126474315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).