[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-[4-(2-methoxyethoxy)phenyl]methanone

C34H38FN3O5 — CID 142450417

IUPAC[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-[4-(2-methoxyethoxy)phenyl]methanone
SMILESCOCCOc1ccc(C(=O)N2CCC3(CC2)CN(Cc2ccccc2F)C(CO)c2[nH]c4cc(OC)ccc4c23)cc1
InChIInChI=1S/C34H38FN3O5/c1-41-17-18-43-25-9-7-23(8-10-25)33(40)37-15-13-34(14-16-37)22-38(20-24-5-3-4-6-28(24)35)30(21-39)32-31(34)27-12-11-26(42-2)19-29(27)36-32/h3-12,19,30,36,39H,13-18,20-22H2,1-2H3
InChIKeyXZKPFOJKBNSOBP-UHFFFAOYSA-N
MW587.69 g/mol
LogP5.06
Rot. Bonds9

About [2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-[4-(2-methoxyethoxy)phenyl]methanone

[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-[4-(2-methoxyethoxy)phenyl]methanone (PubChem CID 142450417) has the molecular formula C34H38FN3O5 and a molecular weight of 587.69 g/mol. Its IUPAC name is [2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-[4-(2-methoxyethoxy)phenyl]methanone.

Molecular Properties

Compound Name[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-[4-(2-methoxyethoxy)phenyl]methanone
PubChem CID142450417
Molecular FormulaC34H38FN3O5
Molecular Weight587.69 g/mol
Exact Mass587.28
IUPAC Name[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-[4-(2-methoxyethoxy)phenyl]methanone
SMILESCOCCOc1ccc(C(=O)N2CCC3(CC2)CN(Cc2ccccc2F)C(CO)c2[nH]c4cc(OC)ccc4c23)cc1
InChIInChI=1S/C34H38FN3O5/c1-41-17-18-43-25-9-7-23(8-10-25)33(40)37-15-13-34(14-16-37)22-38(20-24-5-3-4-6-28(24)35)30(21-39)32-31(34)27-12-11-26(42-2)19-29(27)36-32/h3-12,19,30,36,39H,13-18,20-22H2,1-2H3
InChIKeyXZKPFOJKBNSOBP-UHFFFAOYSA-N
XLogP5.06
TPSA87.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.69
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-[4-(2-methoxyethoxy)phenyl]methanone with MolForge

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Related Compounds

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N-[(1r)-3-(4-Hydroxyphenyl)-1-Methylpropyl]-2-[2-Phenyl-6-(2-Piperidin-1-Ylethoxy)-1h-Indol-3-Yl]acetamide
CID 16750039
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(1-(3-(9H-carbazol-4-yloxy)-2-hydroxypropyl)piperidin-4-yl)(phenyl)methanone
CID 46889852
(1-(3-(9H-carbazol-4-yloxy)-2-hydroxypropyl)piperidin-4-yl)(4-methoxyphenyl)methanone
CID 46889853
(1-(3-(9H-carbazol-4-yloxy)-2-hydroxypropyl)piperidin-4-yl)(4-fluorophenyl)methanone
CID 46889854
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CID 2739969
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CID 9903013
(6-hydroxy-1H-indole-2-yl)-(4-phenoxypiperidine)-methanone
CID 9945694
(E)-1-[4-[2-hydroxy-1-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
CID 11526729
(6-(1-isopropylpiperidin-4-yloxy)-1H-indol-2-yl)(morpholino)methanone
CID 11624908
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Frequently Asked Questions

What is the IUPAC name of [2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-[4-(2-methoxyethoxy)phenyl]methanone?
The IUPAC name of [2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-[4-(2-methoxyethoxy)phenyl]methanone (CID 142450417) is [2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-[4-(2-methoxyethoxy)phenyl]methanone.
What is the SMILES notation for [2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-[4-(2-methoxyethoxy)phenyl]methanone?
The canonical SMILES for [2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-[4-(2-methoxyethoxy)phenyl]methanone is COCCOc1ccc(C(=O)N2CCC3(CC2)CN(Cc2ccccc2F)C(CO)c2[nH]c4cc(OC)ccc4c23)cc1.
What is the InChIKey of [2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-[4-(2-methoxyethoxy)phenyl]methanone?
The InChIKey is XZKPFOJKBNSOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN3O5/c1-41-17-18-43-25-9-7-23(8-10-25)33(40)37-15-13-34(14-16-37)22-38(20-24-5-3-4-6-28(24)35)30(21-39)32-31(34)27-12-11-26(42-2)19-29(27)36-32/h3-12,19,30,36,39H,13-18,20-22H2,1-2H3.
What are the key properties of [2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-[4-(2-methoxyethoxy)phenyl]methanone?
[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-[4-(2-methoxyethoxy)phenyl]methanone has a molecular weight of 587.69 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-[4-(2-methoxyethoxy)phenyl]methanone is sourced from PubChem (CID 142450417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).