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

C33H36FN3O3 — CID 142450347

IUPAC(4-ethylphenyl)-[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone
SMILESCCc1ccc(C(=O)N2CCC3(CC2)CN(Cc2ccccc2F)C(CO)c2[nH]c4cc(OC)ccc4c23)cc1
InChIInChI=1S/C33H36FN3O3/c1-3-22-8-10-23(11-9-22)32(39)36-16-14-33(15-17-36)21-37(19-24-6-4-5-7-27(24)34)29(20-38)31-30(33)26-13-12-25(40-2)18-28(26)35-31/h4-13,18,29,35,38H,3,14-17,19-21H2,1-2H3
InChIKeyUJSNTHBEQRYZNS-UHFFFAOYSA-N
MW541.67 g/mol
LogP5.60
Rot. Bonds6

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

(4-ethylphenyl)-[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone (PubChem CID 142450347) has the molecular formula C33H36FN3O3 and a molecular weight of 541.67 g/mol. Its IUPAC name is (4-ethylphenyl)-[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone.

Molecular Properties

Compound Name(4-ethylphenyl)-[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone
PubChem CID142450347
Molecular FormulaC33H36FN3O3
Molecular Weight541.67 g/mol
Exact Mass541.27
IUPAC Name(4-ethylphenyl)-[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone
SMILESCCc1ccc(C(=O)N2CCC3(CC2)CN(Cc2ccccc2F)C(CO)c2[nH]c4cc(OC)ccc4c23)cc1
InChIInChI=1S/C33H36FN3O3/c1-3-22-8-10-23(11-9-22)32(39)36-16-14-33(15-17-36)21-37(19-24-6-4-5-7-27(24)34)29(20-38)31-30(33)26-13-12-25(40-2)18-28(26)35-31/h4-13,18,29,35,38H,3,14-17,19-21H2,1-2H3
InChIKeyUJSNTHBEQRYZNS-UHFFFAOYSA-N
XLogP5.60
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.67
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

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
4-[3-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methoxyphenyl]benzoic acid
CID 135234626
N-[(1r)-3-(4-Hydroxyphenyl)-1-Methylpropyl]-2-[2-Phenyl-6-(2-Piperidin-1-Ylethoxy)-1h-Indol-3-Yl]acetamide
CID 16750039
(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
(6-Hydroxy-1H-indol-2-yl)-(4-phenoxymethyl-piperidin-1-yl)-methanone
CID 9903013

Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl)-[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone?
The IUPAC name of (4-ethylphenyl)-[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone (CID 142450347) is (4-ethylphenyl)-[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone.
What is the SMILES notation for (4-ethylphenyl)-[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone?
The canonical SMILES for (4-ethylphenyl)-[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone is CCc1ccc(C(=O)N2CCC3(CC2)CN(Cc2ccccc2F)C(CO)c2[nH]c4cc(OC)ccc4c23)cc1.
What is the InChIKey of (4-ethylphenyl)-[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone?
The InChIKey is UJSNTHBEQRYZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN3O3/c1-3-22-8-10-23(11-9-22)32(39)36-16-14-33(15-17-36)21-37(19-24-6-4-5-7-27(24)34)29(20-38)31-30(33)26-13-12-25(40-2)18-28(26)35-31/h4-13,18,29,35,38H,3,14-17,19-21H2,1-2H3.
What are the key properties of (4-ethylphenyl)-[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone?
(4-ethylphenyl)-[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone has a molecular weight of 541.67 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl)-[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone is sourced from PubChem (CID 142450347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).