methyl 3-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate

C25H27N5O3 — CID 3801354

IUPACmethyl 3-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(CN3CCCN(Cc4noc(-c5ccccc5)n4)CC3)c[nH]c2c1
InChIInChI=1S/C25H27N5O3/c1-32-25(31)19-8-9-21-20(15-26-22(21)14-19)16-29-10-5-11-30(13-12-29)17-23-27-24(33-28-23)18-6-3-2-4-7-18/h2-4,6-9,14-15,26H,5,10-13,16-17H2,1H3
InChIKeyYNZWSJKAHFBWFX-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.71
Rot. Bonds6

About methyl 3-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate

methyl 3-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate (PubChem CID 3801354) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is methyl 3-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate
PubChem CID3801354
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Namemethyl 3-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(CN3CCCN(Cc4noc(-c5ccccc5)n4)CC3)c[nH]c2c1
InChIInChI=1S/C25H27N5O3/c1-32-25(31)19-8-9-21-20(15-26-22(21)14-19)16-29-10-5-11-30(13-12-29)17-23-27-24(33-28-23)18-6-3-2-4-7-18/h2-4,6-9,14-15,26H,5,10-13,16-17H2,1H3
InChIKeyYNZWSJKAHFBWFX-UHFFFAOYSA-N
XLogP3.71
TPSA87.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate
CID 23797769
methyl 3-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate
CID 3421497
(4-methylphenyl)-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 146061253
[2-methyl-1-oxo-1-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]propan-2-yl]urea
CID 23760732
methyl 4-[3-[(4-quinolin-4-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoate
CID 146279337
3-[[4-[(4-ethylphenyl)methyl]-1,4-diazepan-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole
CID 4685200
methyl 3-ethyl-1H-indole-6-carboxylate
CID 22627226
6-methoxycarbonyl-1H-indole-3-carboxylic acid
CID 69186746
1-[4-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 112804268
methyl 4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate
CID 10087118
methyl 6-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepane-1-carbonyl]pyridine-3-carboxylate
CID 23940691
(3-methylthiophen-2-yl)-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 146061262

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate?
The IUPAC name of methyl 3-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate (CID 3801354) is methyl 3-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 3-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate?
The canonical SMILES for methyl 3-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate is COC(=O)c1ccc2c(CN3CCCN(Cc4noc(-c5ccccc5)n4)CC3)c[nH]c2c1.
What is the InChIKey of methyl 3-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate?
The InChIKey is YNZWSJKAHFBWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-32-25(31)19-8-9-21-20(15-26-22(21)14-19)16-29-10-5-11-30(13-12-29)17-23-27-24(33-28-23)18-6-3-2-4-7-18/h2-4,6-9,14-15,26H,5,10-13,16-17H2,1H3.
What are the key properties of methyl 3-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate?
methyl 3-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate has a molecular weight of 445.52 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate is sourced from PubChem (CID 3801354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).