methyl 2-[2-[[5-(1-amino-2-phenylethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

C25H25N5O4S — CID 4834828

IUPACmethyl 2-[2-[[5-(1-amino-2-phenylethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)C1Cc2c([nH]c3ccccc23)CN1C(=O)CSc1nnc(C(N)Cc2ccccc2)o1
InChIInChI=1S/C25H25N5O4S/c1-33-24(32)21-12-17-16-9-5-6-10-19(16)27-20(17)13-30(21)22(31)14-35-25-29-28-23(34-25)18(26)11-15-7-3-2-4-8-15/h2-10,18,21,27H,11-14,26H2,1H3
InChIKeyBHVOQAFACULNDB-UHFFFAOYSA-N
MW491.57 g/mol
LogP3.01
Rot. Bonds7

About methyl 2-[2-[[5-(1-amino-2-phenylethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

methyl 2-[2-[[5-(1-amino-2-phenylethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 4834828) has the molecular formula C25H25N5O4S and a molecular weight of 491.57 g/mol. Its IUPAC name is methyl 2-[2-[[5-(1-amino-2-phenylethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[[5-(1-amino-2-phenylethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
PubChem CID4834828
Molecular FormulaC25H25N5O4S
Molecular Weight491.57 g/mol
Exact Mass491.16
IUPAC Namemethyl 2-[2-[[5-(1-amino-2-phenylethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)C1Cc2c([nH]c3ccccc23)CN1C(=O)CSc1nnc(C(N)Cc2ccccc2)o1
InChIInChI=1S/C25H25N5O4S/c1-33-24(32)21-12-17-16-9-5-6-10-19(16)27-20(17)13-30(21)22(31)14-35-25-29-28-23(34-25)18(26)11-15-7-3-2-4-8-15/h2-10,18,21,27H,11-14,26H2,1H3
InChIKeyBHVOQAFACULNDB-UHFFFAOYSA-N
XLogP3.01
TPSA127.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze methyl 2-[2-[[5-(1-amino-2-phenylethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate with MolForge

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Related Compounds

methyl 2-[2-[[5-(1-amino-2-methylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 4834386
methyl (3S)-2-(2-morpholin-4-ium-4-ylacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 7088329
methyl (3S)-2-(propan-2-ylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 57395527
ethyl 2-[[5-[(1S)-1-amino-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride
CID 52995027
2-O-tert-butyl 3-O-methyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxylate
CID 74324887
methyl (3S)-2-[2-[(2R)-2-methylpiperidin-1-yl]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 7001060
2-[[5-[(1S)-1-amino-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-diethylacetamide chloride
CID 53346721
2-[[5-[(1S)-1-amino-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-dimethylacetamide chloride
CID 53314688
methyl 2-[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 4210347
methyl 2-[2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 3771711
methyl 2-[2-(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 3738466
methyl 2-(9-oxonon-1-en-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 143322186

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[5-(1-amino-2-phenylethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 2-[2-[[5-(1-amino-2-phenylethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 4834828) is methyl 2-[2-[[5-(1-amino-2-phenylethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 2-[2-[[5-(1-amino-2-phenylethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 2-[2-[[5-(1-amino-2-phenylethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is COC(=O)C1Cc2c([nH]c3ccccc23)CN1C(=O)CSc1nnc(C(N)Cc2ccccc2)o1.
What is the InChIKey of methyl 2-[2-[[5-(1-amino-2-phenylethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The InChIKey is BHVOQAFACULNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4S/c1-33-24(32)21-12-17-16-9-5-6-10-19(16)27-20(17)13-30(21)22(31)14-35-25-29-28-23(34-25)18(26)11-15-7-3-2-4-8-15/h2-10,18,21,27H,11-14,26H2,1H3.
What are the key properties of methyl 2-[2-[[5-(1-amino-2-phenylethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
methyl 2-[2-[[5-(1-amino-2-phenylethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 491.57 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[5-(1-amino-2-phenylethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 4834828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).