methyl 4-[4-[3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)indol-1-yl]butyl]benzoate

C27H30N2O4 — CID 178132652

IUPACmethyl 4-[4-[3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)indol-1-yl]butyl]benzoate
SMILESCOC(=O)c1ccc(CCCCn2cc(C(=O)N3CC4CCC(C3)O4)c3ccccc32)cc1
InChIInChI=1S/C27H30N2O4/c1-32-27(31)20-11-9-19(10-12-20)6-4-5-15-28-18-24(23-7-2-3-8-25(23)28)26(30)29-16-21-13-14-22(17-29)33-21/h2-3,7-12,18,21-22H,4-6,13-17H2,1H3
InChIKeyOVZFMORAWGBASY-UHFFFAOYSA-N
MW446.55 g/mol
LogP4.45
Rot. Bonds7

About methyl 4-[4-[3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)indol-1-yl]butyl]benzoate

methyl 4-[4-[3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)indol-1-yl]butyl]benzoate (PubChem CID 178132652) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is methyl 4-[4-[3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)indol-1-yl]butyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)indol-1-yl]butyl]benzoate
PubChem CID178132652
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Namemethyl 4-[4-[3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)indol-1-yl]butyl]benzoate
SMILESCOC(=O)c1ccc(CCCCn2cc(C(=O)N3CC4CCC(C3)O4)c3ccccc32)cc1
InChIInChI=1S/C27H30N2O4/c1-32-27(31)20-11-9-19(10-12-20)6-4-5-15-28-18-24(23-7-2-3-8-25(23)28)26(30)29-16-21-13-14-22(17-29)33-21/h2-3,7-12,18,21-22H,4-6,13-17H2,1H3
InChIKeyOVZFMORAWGBASY-UHFFFAOYSA-N
XLogP4.45
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[4-[3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)indol-1-yl]butyl]benzoate with MolForge

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Related Compounds

methyl 4-[4-[3-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)indol-1-yl]butyl]benzoate
CID 178132542
[(2R)-2-(hydroxymethyl)morpholin-4-yl]-[1-(4-phenylbutyl)indol-3-yl]methanone
CID 178132778
methyl 3-[4-[3-(morpholine-4-carbonyl)pyrrolo[3,2-b]pyridin-1-yl]butyl]benzoate
CID 177244684
(1-benzylindol-3-yl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 30662185
[1-[4-(3-chlorophenyl)butyl]indol-3-yl]-morpholin-4-ylmethanone
CID 178132747
[4-[4-[6-hydroxy-3-(morpholine-4-carbonyl)indol-1-yl]butyl]phenyl]-morpholin-4-ylmethanone
CID 178132612
[1-[4-[3-(1-hydroxyethyl)phenyl]butyl]indol-3-yl]-morpholin-4-ylmethanone
CID 178132839
methyl 1-(cyclohexylmethyl)indole-3-carboxylate
CID 124518894
[1-[4-(1H-indol-5-yl)butyl]indol-3-yl]-morpholin-4-ylmethanone
CID 178132538
4-[4-[4-methyl-3-(morpholine-4-carbonyl)indol-1-yl]butyl]benzoic acid
CID 178132818
1-[1-(2-methoxyethyl)indole-3-carbonyl]pyrrolidine-3-carboxamide
CID 56819723
methyl 4-[(3-methylindol-1-yl)methyl]benzoate
CID 43316679

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)indol-1-yl]butyl]benzoate?
The IUPAC name of methyl 4-[4-[3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)indol-1-yl]butyl]benzoate (CID 178132652) is methyl 4-[4-[3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)indol-1-yl]butyl]benzoate.
What is the SMILES notation for methyl 4-[4-[3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)indol-1-yl]butyl]benzoate?
The canonical SMILES for methyl 4-[4-[3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)indol-1-yl]butyl]benzoate is COC(=O)c1ccc(CCCCn2cc(C(=O)N3CC4CCC(C3)O4)c3ccccc32)cc1.
What is the InChIKey of methyl 4-[4-[3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)indol-1-yl]butyl]benzoate?
The InChIKey is OVZFMORAWGBASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-32-27(31)20-11-9-19(10-12-20)6-4-5-15-28-18-24(23-7-2-3-8-25(23)28)26(30)29-16-21-13-14-22(17-29)33-21/h2-3,7-12,18,21-22H,4-6,13-17H2,1H3.
What are the key properties of methyl 4-[4-[3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)indol-1-yl]butyl]benzoate?
methyl 4-[4-[3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)indol-1-yl]butyl]benzoate has a molecular weight of 446.55 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)indol-1-yl]butyl]benzoate is sourced from PubChem (CID 178132652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).