cyclobutyl-[2-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]sulfonyl-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone;methane

C29H38FN3O5S — CID 142475622

IUPACcyclobutyl-[2-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]sulfonyl-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone;methane
SMILESC.C=C/C=C(\C(=C)F)S(=O)(=O)N1CC2(CCN(C(=O)C3CCC3)CC2)c2c([nH]c3cc(OC)ccc23)C1CO
InChIInChI=1S/C28H34FN3O5S.CH4/c1-4-6-24(18(2)29)38(35,36)32-17-28(11-13-31(14-12-28)27(34)19-7-5-8-19)25-21-10-9-20(37-3)15-22(21)30-26(25)23(32)16-33;/h4,6,9-10,15,19,23,30,33H,1-2,5,7-8,11-14,16-17H2,3H3;1H4/b24-6+;
InChIKeyVFOXFHVQKIXRGW-KUYVNGPJSA-N
MW559.70 g/mol
LogP4.70
Rot. Bonds7

About cyclobutyl-[2-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]sulfonyl-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone;methane

cyclobutyl-[2-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]sulfonyl-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone;methane (PubChem CID 142475622) has the molecular formula C29H38FN3O5S and a molecular weight of 559.70 g/mol. Its IUPAC name is cyclobutyl-[2-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]sulfonyl-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone;methane.

Molecular Properties

Compound Namecyclobutyl-[2-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]sulfonyl-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone;methane
PubChem CID142475622
Molecular FormulaC29H38FN3O5S
Molecular Weight559.70 g/mol
Exact Mass559.25
IUPAC Namecyclobutyl-[2-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]sulfonyl-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone;methane
SMILESC.C=C/C=C(\C(=C)F)S(=O)(=O)N1CC2(CCN(C(=O)C3CCC3)CC2)c2c([nH]c3cc(OC)ccc23)C1CO
InChIInChI=1S/C28H34FN3O5S.CH4/c1-4-6-24(18(2)29)38(35,36)32-17-28(11-13-31(14-12-28)27(34)19-7-5-8-19)25-21-10-9-20(37-3)15-22(21)30-26(25)23(32)16-33;/h4,6,9-10,15,19,23,30,33H,1-2,5,7-8,11-14,16-17H2,3H3;1H4/b24-6+;
InChIKeyVFOXFHVQKIXRGW-KUYVNGPJSA-N
XLogP4.70
TPSA102.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.70
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze cyclobutyl-[2-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]sulfonyl-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[2-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]sulfonyl-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone;methane?
The IUPAC name of cyclobutyl-[2-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]sulfonyl-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone;methane (CID 142475622) is cyclobutyl-[2-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]sulfonyl-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone;methane.
What is the SMILES notation for cyclobutyl-[2-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]sulfonyl-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone;methane?
The canonical SMILES for cyclobutyl-[2-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]sulfonyl-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone;methane is C.C=C/C=C(\C(=C)F)S(=O)(=O)N1CC2(CCN(C(=O)C3CCC3)CC2)c2c([nH]c3cc(OC)ccc23)C1CO.
What is the InChIKey of cyclobutyl-[2-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]sulfonyl-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone;methane?
The InChIKey is VFOXFHVQKIXRGW-KUYVNGPJSA-N. The full InChI is InChI=1S/C28H34FN3O5S.CH4/c1-4-6-24(18(2)29)38(35,36)32-17-28(11-13-31(14-12-28)27(34)19-7-5-8-19)25-21-10-9-20(37-3)15-22(21)30-26(25)23(32)16-33;/h4,6,9-10,15,19,23,30,33H,1-2,5,7-8,11-14,16-17H2,3H3;1H4/b24-6+;.
What are the key properties of cyclobutyl-[2-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]sulfonyl-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone;methane?
cyclobutyl-[2-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]sulfonyl-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone;methane has a molecular weight of 559.70 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[2-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]sulfonyl-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone;methane is sourced from PubChem (CID 142475622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).