N-[[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(2-methyl-1H-indol-3-yl)ethanamine;oxalic acid

C26H29N3O8 — CID 90485918

IUPACN-[[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(2-methyl-1H-indol-3-yl)ethanamine;oxalic acid
SMILESCOc1cc(CC2CC(CNCCc3c(C)[nH]c4ccccc34)=NO2)cc2c1OCO2.O=C(O)C(=O)O
InChIInChI=1S/C24H27N3O4.C2H2O4/c1-15-19(20-5-3-4-6-21(20)26-15)7-8-25-13-17-12-18(31-27-17)9-16-10-22(28-2)24-23(11-16)29-14-30-24;3-1(4)2(5)6/h3-6,10-11,18,25-26H,7-9,12-14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyZWZGUQRTNJGRMB-UHFFFAOYSA-N
MW511.53 g/mol
LogP2.89
Rot. Bonds8

About N-[[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(2-methyl-1H-indol-3-yl)ethanamine;oxalic acid

N-[[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(2-methyl-1H-indol-3-yl)ethanamine;oxalic acid (PubChem CID 90485918) has the molecular formula C26H29N3O8 and a molecular weight of 511.53 g/mol. Its IUPAC name is N-[[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(2-methyl-1H-indol-3-yl)ethanamine;oxalic acid.

Molecular Properties

Compound NameN-[[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(2-methyl-1H-indol-3-yl)ethanamine;oxalic acid
PubChem CID90485918
Molecular FormulaC26H29N3O8
Molecular Weight511.53 g/mol
Exact Mass511.20
IUPAC NameN-[[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(2-methyl-1H-indol-3-yl)ethanamine;oxalic acid
SMILESCOc1cc(CC2CC(CNCCc3c(C)[nH]c4ccccc34)=NO2)cc2c1OCO2.O=C(O)C(=O)O
InChIInChI=1S/C24H27N3O4.C2H2O4/c1-15-19(20-5-3-4-6-21(20)26-15)7-8-25-13-17-12-18(31-27-17)9-16-10-22(28-2)24-23(11-16)29-14-30-24;3-1(4)2(5)6/h3-6,10-11,18,25-26H,7-9,12-14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyZWZGUQRTNJGRMB-UHFFFAOYSA-N
XLogP2.89
TPSA151.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.53
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(2-methyl-1H-indol-3-yl)ethanamine;oxalic acid?
The IUPAC name of N-[[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(2-methyl-1H-indol-3-yl)ethanamine;oxalic acid (CID 90485918) is N-[[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(2-methyl-1H-indol-3-yl)ethanamine;oxalic acid.
What is the SMILES notation for N-[[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(2-methyl-1H-indol-3-yl)ethanamine;oxalic acid?
The canonical SMILES for N-[[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(2-methyl-1H-indol-3-yl)ethanamine;oxalic acid is COc1cc(CC2CC(CNCCc3c(C)[nH]c4ccccc34)=NO2)cc2c1OCO2.O=C(O)C(=O)O.
What is the InChIKey of N-[[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(2-methyl-1H-indol-3-yl)ethanamine;oxalic acid?
The InChIKey is ZWZGUQRTNJGRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4.C2H2O4/c1-15-19(20-5-3-4-6-21(20)26-15)7-8-25-13-17-12-18(31-27-17)9-16-10-22(28-2)24-23(11-16)29-14-30-24;3-1(4)2(5)6/h3-6,10-11,18,25-26H,7-9,12-14H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N-[[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(2-methyl-1H-indol-3-yl)ethanamine;oxalic acid?
N-[[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(2-methyl-1H-indol-3-yl)ethanamine;oxalic acid has a molecular weight of 511.53 g/mol, XLogP of 2.89, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(2-methyl-1H-indol-3-yl)ethanamine;oxalic acid is sourced from PubChem (CID 90485918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).