(3,4-dimethoxyphenyl)-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone;oxalic acid

C24H27N3O7 — CID 17366083

IUPAC(3,4-dimethoxyphenyl)-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone;oxalic acid
SMILESCOc1ccc(C(=O)N2CCN(Cc3c[nH]c4ccccc34)CC2)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C22H25N3O3.C2H2O4/c1-27-20-8-7-16(13-21(20)28-2)22(26)25-11-9-24(10-12-25)15-17-14-23-19-6-4-3-5-18(17)19;3-1(4)2(5)6/h3-8,13-14,23H,9-12,15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyHIKFURMSPFOQEH-UHFFFAOYSA-N
MW469.49 g/mol
LogP2.30
Rot. Bonds5

About (3,4-dimethoxyphenyl)-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone;oxalic acid

(3,4-dimethoxyphenyl)-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone;oxalic acid (PubChem CID 17366083) has the molecular formula C24H27N3O7 and a molecular weight of 469.49 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone;oxalic acid.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone;oxalic acid
PubChem CID17366083
Molecular FormulaC24H27N3O7
Molecular Weight469.49 g/mol
Exact Mass469.18
IUPAC Name(3,4-dimethoxyphenyl)-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone;oxalic acid
SMILESCOc1ccc(C(=O)N2CCN(Cc3c[nH]c4ccccc34)CC2)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C22H25N3O3.C2H2O4/c1-27-20-8-7-16(13-21(20)28-2)22(26)25-11-9-24(10-12-25)15-17-14-23-19-6-4-3-5-18(17)19;3-1(4)2(5)6/h3-8,13-14,23H,9-12,15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyHIKFURMSPFOQEH-UHFFFAOYSA-N
XLogP2.30
TPSA132.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(1H-indol-3-ylmethyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 796405
(3,4-dimethoxyphenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17385004
3-[[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid
CID 17366831
3-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole
CID 712566
(3,4-dimethoxyphenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1131708
oxalic acid;(4-phenylphenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 17366111
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-phenylethanone
CID 650859
2-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135899756
(3,4-dimethoxyphenyl)-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1072244
[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 1131754
phenyl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1148101

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone;oxalic acid?
The IUPAC name of (3,4-dimethoxyphenyl)-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone;oxalic acid (CID 17366083) is (3,4-dimethoxyphenyl)-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone;oxalic acid.
What is the SMILES notation for (3,4-dimethoxyphenyl)-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone;oxalic acid?
The canonical SMILES for (3,4-dimethoxyphenyl)-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone;oxalic acid is COc1ccc(C(=O)N2CCN(Cc3c[nH]c4ccccc34)CC2)cc1OC.O=C(O)C(=O)O.
What is the InChIKey of (3,4-dimethoxyphenyl)-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone;oxalic acid?
The InChIKey is HIKFURMSPFOQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3.C2H2O4/c1-27-20-8-7-16(13-21(20)28-2)22(26)25-11-9-24(10-12-25)15-17-14-23-19-6-4-3-5-18(17)19;3-1(4)2(5)6/h3-8,13-14,23H,9-12,15H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of (3,4-dimethoxyphenyl)-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone;oxalic acid?
(3,4-dimethoxyphenyl)-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone;oxalic acid has a molecular weight of 469.49 g/mol, XLogP of 2.30, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone;oxalic acid is sourced from PubChem (CID 17366083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).