2'-[(dimethylamino)methyl]-1'-(6-fluorocyclohepta-1,3,6-trien-1-yl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-cyclohexane]-1'-ol

C26H32FN3O — CID 143182001

IUPAC2'-[(dimethylamino)methyl]-1'-(6-fluorocyclohepta-1,3,6-trien-1-yl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-cyclohexane]-1'-ol
SMILESCN(C)CC1CC2(CCC1(O)C1=CC=CCC(F)=C1)NCCc1c2[nH]c2ccccc12
InChIInChI=1S/C26H32FN3O/c1-30(2)17-19-16-25(12-13-26(19,31)18-7-3-4-8-20(27)15-18)24-22(11-14-28-25)21-9-5-6-10-23(21)29-24/h3-7,9-10,15,19,28-29,31H,8,11-14,16-17H2,1-2H3
InChIKeyAPJMAEMHCNAOMF-UHFFFAOYSA-N
MW421.56 g/mol
LogP4.34
Rot. Bonds3

About 2'-[(dimethylamino)methyl]-1'-(6-fluorocyclohepta-1,3,6-trien-1-yl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-cyclohexane]-1'-ol

2'-[(dimethylamino)methyl]-1'-(6-fluorocyclohepta-1,3,6-trien-1-yl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-cyclohexane]-1'-ol (PubChem CID 143182001) has the molecular formula C26H32FN3O and a molecular weight of 421.56 g/mol. Its IUPAC name is 2'-[(dimethylamino)methyl]-1'-(6-fluorocyclohepta-1,3,6-trien-1-yl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-cyclohexane]-1'-ol.

Molecular Properties

Compound Name2'-[(dimethylamino)methyl]-1'-(6-fluorocyclohepta-1,3,6-trien-1-yl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-cyclohexane]-1'-ol
PubChem CID143182001
Molecular FormulaC26H32FN3O
Molecular Weight421.56 g/mol
Exact Mass421.25
IUPAC Name2'-[(dimethylamino)methyl]-1'-(6-fluorocyclohepta-1,3,6-trien-1-yl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-cyclohexane]-1'-ol
SMILESCN(C)CC1CC2(CCC1(O)C1=CC=CCC(F)=C1)NCCc1c2[nH]c2ccccc12
InChIInChI=1S/C26H32FN3O/c1-30(2)17-19-16-25(12-13-26(19,31)18-7-3-4-8-20(27)15-18)24-22(11-14-28-25)21-9-5-6-10-23(21)29-24/h3-7,9-10,15,19,28-29,31H,8,11-14,16-17H2,1-2H3
InChIKeyAPJMAEMHCNAOMF-UHFFFAOYSA-N
XLogP4.34
TPSA51.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2'-[(dimethylamino)methyl]-1'-(6-fluorocyclohepta-1,3,6-trien-1-yl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-cyclohexane]-1'-ol with MolForge

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Related Compounds

(1S,3'S)-3'-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]
CID 39902695
spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cycloheptane]
CID 10083666
spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-thiane]
CID 10332756
4'-(2-methylbutan-2-yl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]
CID 2415714
6-fluoro-N,N-dimethyl-1'-phenylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-cyclohexane]-1'-amine
CID 11956794
2,2-dimethyl-1-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-ylpropan-1-one
CID 110197708
(1R)-1-iodo-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole
CID 71178701
N,N-dimethyl-1-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methanamine
CID 10014060
2-ethoxy-1-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-ylethanone
CID 110197533
1-(2-oxopropyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
CID 171976095
1'-(3-phenoxypropyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]
CID 126472040
(1-ethylpyrazol-3-yl)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-ylmethanone
CID 110197556

Frequently Asked Questions

What is the IUPAC name of 2'-[(dimethylamino)methyl]-1'-(6-fluorocyclohepta-1,3,6-trien-1-yl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-cyclohexane]-1'-ol?
The IUPAC name of 2'-[(dimethylamino)methyl]-1'-(6-fluorocyclohepta-1,3,6-trien-1-yl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-cyclohexane]-1'-ol (CID 143182001) is 2'-[(dimethylamino)methyl]-1'-(6-fluorocyclohepta-1,3,6-trien-1-yl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-cyclohexane]-1'-ol.
What is the SMILES notation for 2'-[(dimethylamino)methyl]-1'-(6-fluorocyclohepta-1,3,6-trien-1-yl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-cyclohexane]-1'-ol?
The canonical SMILES for 2'-[(dimethylamino)methyl]-1'-(6-fluorocyclohepta-1,3,6-trien-1-yl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-cyclohexane]-1'-ol is CN(C)CC1CC2(CCC1(O)C1=CC=CCC(F)=C1)NCCc1c2[nH]c2ccccc12.
What is the InChIKey of 2'-[(dimethylamino)methyl]-1'-(6-fluorocyclohepta-1,3,6-trien-1-yl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-cyclohexane]-1'-ol?
The InChIKey is APJMAEMHCNAOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O/c1-30(2)17-19-16-25(12-13-26(19,31)18-7-3-4-8-20(27)15-18)24-22(11-14-28-25)21-9-5-6-10-23(21)29-24/h3-7,9-10,15,19,28-29,31H,8,11-14,16-17H2,1-2H3.
What are the key properties of 2'-[(dimethylamino)methyl]-1'-(6-fluorocyclohepta-1,3,6-trien-1-yl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-cyclohexane]-1'-ol?
2'-[(dimethylamino)methyl]-1'-(6-fluorocyclohepta-1,3,6-trien-1-yl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-cyclohexane]-1'-ol has a molecular weight of 421.56 g/mol, XLogP of 4.34, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-[(dimethylamino)methyl]-1'-(6-fluorocyclohepta-1,3,6-trien-1-yl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-cyclohexane]-1'-ol is sourced from PubChem (CID 143182001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).