7-methoxy-1'-(2-phenoxyethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine];2,2,2-trifluoroacetic acid

C25H28F3N3O4 — CID 11363862

IUPAC7-methoxy-1'-(2-phenoxyethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine];2,2,2-trifluoroacetic acid
SMILESCOc1ccc2c3c([nH]c2c1)C1(CCN(CCOc2ccccc2)C1)NCC3.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27N3O2.C2HF3O2/c1-27-18-7-8-19-20-9-11-24-23(22(20)25-21(19)15-18)10-12-26(16-23)13-14-28-17-5-3-2-4-6-17;3-2(4,5)1(6)7/h2-8,15,24-25H,9-14,16H2,1H3;(H,6,7)
InChIKeyFNIMNHGFBHJRDJ-UHFFFAOYSA-N
MW491.51 g/mol
LogP3.94
Rot. Bonds5

About 7-methoxy-1'-(2-phenoxyethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine];2,2,2-trifluoroacetic acid

7-methoxy-1'-(2-phenoxyethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine];2,2,2-trifluoroacetic acid (PubChem CID 11363862) has the molecular formula C25H28F3N3O4 and a molecular weight of 491.51 g/mol. Its IUPAC name is 7-methoxy-1'-(2-phenoxyethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine];2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-methoxy-1'-(2-phenoxyethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine];2,2,2-trifluoroacetic acid
PubChem CID11363862
Molecular FormulaC25H28F3N3O4
Molecular Weight491.51 g/mol
Exact Mass491.20
IUPAC Name7-methoxy-1'-(2-phenoxyethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine];2,2,2-trifluoroacetic acid
SMILESCOc1ccc2c3c([nH]c2c1)C1(CCN(CCOc2ccccc2)C1)NCC3.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27N3O2.C2HF3O2/c1-27-18-7-8-19-20-9-11-24-23(22(20)25-21(19)15-18)10-12-26(16-23)13-14-28-17-5-3-2-4-6-17;3-2(4,5)1(6)7/h2-8,15,24-25H,9-14,16H2,1H3;(H,6,7)
InChIKeyFNIMNHGFBHJRDJ-UHFFFAOYSA-N
XLogP3.94
TPSA86.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.51
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-methoxy-1'-[2-(3-methoxyphenoxy)ethyl]spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine]
CID 11429696
1'-(3-phenoxypropyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]
CID 126472040
ethyl 2-[[7-fluoro-1'-(2-phenoxyethyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-pyrrolidine]-2-carbonyl]amino]acetate;2,2,2-trifluoroacetic acid
CID 160601589
1'-[(2,4-difluorophenyl)methyl]-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine]
CID 162650712
[2-(2,3-dihydroxypropyl)-1'-(2-phenoxyethyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-pyrrolidine]-6-yl] trifluoromethanesulfonate
CID 87869816
1'-(furan-2-ylmethyl)-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]
CID 162661075
(3S)-1-[2-(4-methoxyphenoxy)ethyl]-3-phenylpyrrolidin-3-ol
CID 124843631
6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclopentane]
CID 17339270
1'-[(3-chloro-2,6-difluorophenyl)methyl]-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]
CID 162670826
9-(2-phenoxyethyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155827464
(2-ethylpyrazol-3-yl)-(6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-yl)methanone
CID 110197644
2-(3-methoxyphenyl)-1-[(5R)-9-(2-phenoxyethyl)-2,9-diazaspiro[4.5]decan-2-yl]ethanone
CID 97483457

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1'-(2-phenoxyethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine];2,2,2-trifluoroacetic acid?
The IUPAC name of 7-methoxy-1'-(2-phenoxyethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine];2,2,2-trifluoroacetic acid (CID 11363862) is 7-methoxy-1'-(2-phenoxyethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine];2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-methoxy-1'-(2-phenoxyethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine];2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-methoxy-1'-(2-phenoxyethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine];2,2,2-trifluoroacetic acid is COc1ccc2c3c([nH]c2c1)C1(CCN(CCOc2ccccc2)C1)NCC3.O=C(O)C(F)(F)F.
What is the InChIKey of 7-methoxy-1'-(2-phenoxyethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine];2,2,2-trifluoroacetic acid?
The InChIKey is FNIMNHGFBHJRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2.C2HF3O2/c1-27-18-7-8-19-20-9-11-24-23(22(20)25-21(19)15-18)10-12-26(16-23)13-14-28-17-5-3-2-4-6-17;3-2(4,5)1(6)7/h2-8,15,24-25H,9-14,16H2,1H3;(H,6,7).
What are the key properties of 7-methoxy-1'-(2-phenoxyethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine];2,2,2-trifluoroacetic acid?
7-methoxy-1'-(2-phenoxyethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine];2,2,2-trifluoroacetic acid has a molecular weight of 491.51 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1'-(2-phenoxyethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine];2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11363862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).