propan-2-yl 4-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propoxymethoxymethyl]-9H-pyrido[3,4-b]indole-3-carboxylate

C32H36FN3O5 — CID 139713490

IUPACpropan-2-yl 4-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propoxymethoxymethyl]-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCC(C)OC(=O)c1ncc2[nH]c3ccccc3c2c1COCOCCCN1CCC(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C32H36FN3O5/c1-21(2)41-32(38)30-26(29-25-6-3-4-7-27(25)35-28(29)18-34-30)19-40-20-39-17-5-14-36-15-12-23(13-16-36)31(37)22-8-10-24(33)11-9-22/h3-4,6-11,18,21,23,35H,5,12-17,19-20H2,1-2H3
InChIKeyIXPLALQXZGSOII-UHFFFAOYSA-N
MW561.65 g/mol
LogP5.90
Rot. Bonds12

About propan-2-yl 4-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propoxymethoxymethyl]-9H-pyrido[3,4-b]indole-3-carboxylate

propan-2-yl 4-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propoxymethoxymethyl]-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 139713490) has the molecular formula C32H36FN3O5 and a molecular weight of 561.65 g/mol. Its IUPAC name is propan-2-yl 4-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propoxymethoxymethyl]-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propoxymethoxymethyl]-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID139713490
Molecular FormulaC32H36FN3O5
Molecular Weight561.65 g/mol
Exact Mass561.26
IUPAC Namepropan-2-yl 4-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propoxymethoxymethyl]-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCC(C)OC(=O)c1ncc2[nH]c3ccccc3c2c1COCOCCCN1CCC(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C32H36FN3O5/c1-21(2)41-32(38)30-26(29-25-6-3-4-7-27(25)35-28(29)18-34-30)19-40-20-39-17-5-14-36-15-12-23(13-16-36)31(37)22-8-10-24(33)11-9-22/h3-4,6-11,18,21,23,35H,5,12-17,19-20H2,1-2H3
InChIKeyIXPLALQXZGSOII-UHFFFAOYSA-N
XLogP5.90
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.65
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 5-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-hydroxypropoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 139713487
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 14968317
[1-[3-(1-bromonaphthalen-2-yl)oxypropyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 15290380
2-morpholin-4-ylethyl 4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 18412226
(4-fluorophenyl)-[1-[3-(2-imidazol-1-ylphenoxy)propyl]piperidin-4-yl]methanone
CID 67699856
[1-[3-(benzimidazol-1-yl)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 54135393
N-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-N-methyl-1,2-benzothiazole-3-carboxamide
CID 10003321
[1-[2-[(2S)-1-(3-fluoro-1H-indole-2-carbonyl)pyrrolidin-2-yl]ethyl]piperidin-4-yl]-(4-fluorophenyl)methanone;hydrobromide
CID 67419209
(4-fluorophenyl)-(1-propylpiperidin-4-yl)methanone
CID 21322169
[1-[3-[3-(dibutylamino)phenoxy]propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 67697538
propan-2-yl 5-[(3-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 54499401
(4-fluorophenyl)-[1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl]methanone;hydrochloride
CID 13180278

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propoxymethoxymethyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of propan-2-yl 4-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propoxymethoxymethyl]-9H-pyrido[3,4-b]indole-3-carboxylate (CID 139713490) is propan-2-yl 4-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propoxymethoxymethyl]-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for propan-2-yl 4-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propoxymethoxymethyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for propan-2-yl 4-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propoxymethoxymethyl]-9H-pyrido[3,4-b]indole-3-carboxylate is CC(C)OC(=O)c1ncc2[nH]c3ccccc3c2c1COCOCCCN1CCC(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of propan-2-yl 4-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propoxymethoxymethyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is IXPLALQXZGSOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN3O5/c1-21(2)41-32(38)30-26(29-25-6-3-4-7-27(25)35-28(29)18-34-30)19-40-20-39-17-5-14-36-15-12-23(13-16-36)31(37)22-8-10-24(33)11-9-22/h3-4,6-11,18,21,23,35H,5,12-17,19-20H2,1-2H3.
What are the key properties of propan-2-yl 4-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propoxymethoxymethyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
propan-2-yl 4-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propoxymethoxymethyl]-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 561.65 g/mol, XLogP of 5.90, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propoxymethoxymethyl]-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 139713490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).