2'-[(dimethylamino)methyl]-6-methoxy-1'-[4-(trifluoromethyl)phenyl]spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-cyclohexane]-1'-ol

C27H32F3N3O2 — CID 11607188

IUPAC2'-[(dimethylamino)methyl]-6-methoxy-1'-[4-(trifluoromethyl)phenyl]spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-cyclohexane]-1'-ol
SMILESCOc1ccc2[nH]c3c(c2c1)CCNC31CCC(O)(c2ccc(C(F)(F)F)cc2)C(CN(C)C)C1
InChIInChI=1S/C27H32F3N3O2/c1-33(2)16-19-15-25(11-12-26(19,34)17-4-6-18(7-5-17)27(28,29)30)24-21(10-13-31-25)22-14-20(35-3)8-9-23(22)32-24/h4-9,14,19,31-32,34H,10-13,15-16H2,1-3H3
InChIKeyXKEDHIUGFGFAGD-UHFFFAOYSA-N
MW487.57 g/mol
LogP4.79
Rot. Bonds4

About 2'-[(dimethylamino)methyl]-6-methoxy-1'-[4-(trifluoromethyl)phenyl]spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-cyclohexane]-1'-ol

2'-[(dimethylamino)methyl]-6-methoxy-1'-[4-(trifluoromethyl)phenyl]spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-cyclohexane]-1'-ol (PubChem CID 11607188) has the molecular formula C27H32F3N3O2 and a molecular weight of 487.57 g/mol. Its IUPAC name is 2'-[(dimethylamino)methyl]-6-methoxy-1'-[4-(trifluoromethyl)phenyl]spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-cyclohexane]-1'-ol.

Molecular Properties

Compound Name2'-[(dimethylamino)methyl]-6-methoxy-1'-[4-(trifluoromethyl)phenyl]spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-cyclohexane]-1'-ol
PubChem CID11607188
Molecular FormulaC27H32F3N3O2
Molecular Weight487.57 g/mol
Exact Mass487.24
IUPAC Name2'-[(dimethylamino)methyl]-6-methoxy-1'-[4-(trifluoromethyl)phenyl]spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-cyclohexane]-1'-ol
SMILESCOc1ccc2[nH]c3c(c2c1)CCNC31CCC(O)(c2ccc(C(F)(F)F)cc2)C(CN(C)C)C1
InChIInChI=1S/C27H32F3N3O2/c1-33(2)16-19-15-25(11-12-26(19,34)17-4-6-18(7-5-17)27(28,29)30)24-21(10-13-31-25)22-14-20(35-3)8-9-23(22)32-24/h4-9,14,19,31-32,34H,10-13,15-16H2,1-3H3
InChIKeyXKEDHIUGFGFAGD-UHFFFAOYSA-N
XLogP4.79
TPSA60.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.57
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 2'-[(dimethylamino)methyl]-6-methoxy-1'-[4-(trifluoromethyl)phenyl]spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-cyclohexane]-1'-ol?
The IUPAC name of 2'-[(dimethylamino)methyl]-6-methoxy-1'-[4-(trifluoromethyl)phenyl]spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-cyclohexane]-1'-ol (CID 11607188) is 2'-[(dimethylamino)methyl]-6-methoxy-1'-[4-(trifluoromethyl)phenyl]spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-cyclohexane]-1'-ol.
What is the SMILES notation for 2'-[(dimethylamino)methyl]-6-methoxy-1'-[4-(trifluoromethyl)phenyl]spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-cyclohexane]-1'-ol?
The canonical SMILES for 2'-[(dimethylamino)methyl]-6-methoxy-1'-[4-(trifluoromethyl)phenyl]spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-cyclohexane]-1'-ol is COc1ccc2[nH]c3c(c2c1)CCNC31CCC(O)(c2ccc(C(F)(F)F)cc2)C(CN(C)C)C1.
What is the InChIKey of 2'-[(dimethylamino)methyl]-6-methoxy-1'-[4-(trifluoromethyl)phenyl]spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-cyclohexane]-1'-ol?
The InChIKey is XKEDHIUGFGFAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N3O2/c1-33(2)16-19-15-25(11-12-26(19,34)17-4-6-18(7-5-17)27(28,29)30)24-21(10-13-31-25)22-14-20(35-3)8-9-23(22)32-24/h4-9,14,19,31-32,34H,10-13,15-16H2,1-3H3.
What are the key properties of 2'-[(dimethylamino)methyl]-6-methoxy-1'-[4-(trifluoromethyl)phenyl]spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-cyclohexane]-1'-ol?
2'-[(dimethylamino)methyl]-6-methoxy-1'-[4-(trifluoromethyl)phenyl]spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-cyclohexane]-1'-ol has a molecular weight of 487.57 g/mol, XLogP of 4.79, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-[(dimethylamino)methyl]-6-methoxy-1'-[4-(trifluoromethyl)phenyl]spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-cyclohexane]-1'-ol is sourced from PubChem (CID 11607188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).