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

C32H34FN3O3 — CID 142450394

IUPAC[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-(2-methylphenyl)methanone
SMILESCOc1ccc2c3c([nH]c2c1)C(CO)N(Cc1ccccc1F)CC31CCN(C(=O)c2ccccc2C)CC1
InChIInChI=1S/C32H34FN3O3/c1-21-7-3-5-9-24(21)31(38)35-15-13-32(14-16-35)20-36(18-22-8-4-6-10-26(22)33)28(19-37)30-29(32)25-12-11-23(39-2)17-27(25)34-30/h3-12,17,28,34,37H,13-16,18-20H2,1-2H3
InChIKeyVJXBAQQPUQVUCI-UHFFFAOYSA-N
MW527.64 g/mol
LogP5.35
Rot. Bonds5

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

[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-(2-methylphenyl)methanone (PubChem CID 142450394) has the molecular formula C32H34FN3O3 and a molecular weight of 527.64 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]-(2-methylphenyl)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]-(2-methylphenyl)methanone
PubChem CID142450394
Molecular FormulaC32H34FN3O3
Molecular Weight527.64 g/mol
Exact Mass527.26
IUPAC Name[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-(2-methylphenyl)methanone
SMILESCOc1ccc2c3c([nH]c2c1)C(CO)N(Cc1ccccc1F)CC31CCN(C(=O)c2ccccc2C)CC1
InChIInChI=1S/C32H34FN3O3/c1-21-7-3-5-9-24(21)31(38)35-15-13-32(14-16-35)20-36(18-22-8-4-6-10-26(22)33)28(19-37)30-29(32)25-12-11-23(39-2)17-27(25)34-30/h3-12,17,28,34,37H,13-16,18-20H2,1-2H3
InChIKeyVJXBAQQPUQVUCI-UHFFFAOYSA-N
XLogP5.35
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.64
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

Ned-19
CID 1427628
6-Methoxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one
CID 378228
Isopropyl 8-fluoro-1,1-dimethyl-3-(4-(3-morpholin-4-ylpropoxy)benzoyl)-1,2,3,6-tetrahydroazepino(4,5-b)indole-5-carboxylate
CID 44631854
3-[6-[4-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155167046
N-[(1r)-3-(4-Hydroxyphenyl)-1-Methylpropyl]-2-[2-Phenyl-6-(2-Piperidin-1-Ylethoxy)-1h-Indol-3-Yl]acetamide
CID 16750039
2-((1-(3-(9H-carbazol-4-yloxy)-2-hydroxypropyl)piperidin-4-yl)methyl)-5-methoxy-1H-benzo[de]isoquinoline-1,3(2H)-dione
CID 46889772
(4-methoxyphenyl)[1-(trifluoromethyl)-2,3,4,9-tetrahydro-1H-beta-carbolin-2-yl]methanone
CID 2739969
(4-ethylpiperazin-1-yl)(6-methoxy-1H-indol-2-yl)methanone
CID 4905025
N-benzyl-6-methoxy-N-methyl-1H-indole-2-carboxamide
CID 4905426
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(6-methoxy-1H-indol-2-yl)methanone
CID 4909393
Piperazine, 4-benzoyl-1-[2-(6-methoxy-1H-indol-2-yl)-1,2-dioxoethyl]-2-methyl-
CID 6481398
cis-Ned 19
CID 1427626

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]-(2-methylphenyl)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]-(2-methylphenyl)methanone (CID 142450394) is [2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-(2-methylphenyl)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]-(2-methylphenyl)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]-(2-methylphenyl)methanone is COc1ccc2c3c([nH]c2c1)C(CO)N(Cc1ccccc1F)CC31CCN(C(=O)c2ccccc2C)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]-(2-methylphenyl)methanone?
The InChIKey is VJXBAQQPUQVUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN3O3/c1-21-7-3-5-9-24(21)31(38)35-15-13-32(14-16-35)20-36(18-22-8-4-6-10-26(22)33)28(19-37)30-29(32)25-12-11-23(39-2)17-27(25)34-30/h3-12,17,28,34,37H,13-16,18-20H2,1-2H3.
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]-(2-methylphenyl)methanone?
[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-(2-methylphenyl)methanone has a molecular weight of 527.64 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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]-(2-methylphenyl)methanone is sourced from PubChem (CID 142450394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).