3-[[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-9-ethylcarbazole;oxalic acid

C29H32BrN3O5 — CID 2874389

IUPAC3-[[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-9-ethylcarbazole;oxalic acid
SMILESCCn1c2ccccc2c2cc(CN3CCN(Cc4ccc(OC)c(Br)c4)CC3)ccc21.O=C(O)C(=O)O
InChIInChI=1S/C27H30BrN3O.C2H2O4/c1-3-31-25-7-5-4-6-22(25)23-16-20(8-10-26(23)31)18-29-12-14-30(15-13-29)19-21-9-11-27(32-2)24(28)17-21;3-1(4)2(5)6/h4-11,16-17H,3,12-15,18-19H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyITSPLPSQMUFUTI-UHFFFAOYSA-N
MW582.50 g/mol
LogP5.06
Rot. Bonds6

About 3-[[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-9-ethylcarbazole;oxalic acid

3-[[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-9-ethylcarbazole;oxalic acid (PubChem CID 2874389) has the molecular formula C29H32BrN3O5 and a molecular weight of 582.50 g/mol. Its IUPAC name is 3-[[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-9-ethylcarbazole;oxalic acid.

Molecular Properties

Compound Name3-[[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-9-ethylcarbazole;oxalic acid
PubChem CID2874389
Molecular FormulaC29H32BrN3O5
Molecular Weight582.50 g/mol
Exact Mass581.15
IUPAC Name3-[[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-9-ethylcarbazole;oxalic acid
SMILESCCn1c2ccccc2c2cc(CN3CCN(Cc4ccc(OC)c(Br)c4)CC3)ccc21.O=C(O)C(=O)O
InChIInChI=1S/C27H30BrN3O.C2H2O4/c1-3-31-25-7-5-4-6-22(25)23-16-20(8-10-26(23)31)18-29-12-14-30(15-13-29)19-21-9-11-27(32-2)24(28)17-21;3-1(4)2(5)6/h4-11,16-17H,3,12-15,18-19H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyITSPLPSQMUFUTI-UHFFFAOYSA-N
XLogP5.06
TPSA95.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.50
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[(9-ethylcarbazol-3-yl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol;oxalic acid
CID 17366841
9-ethyl-3-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]carbazole;oxalic acid
CID 17366921
1-benzyl-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine
CID 1067931
9-ethyl-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]carbazole;oxalic acid
CID 17366842
1-[4-[(9-ethylcarbazol-3-yl)methyl]piperazin-1-yl]-3-methoxypropan-1-one
CID 6733236
9-ethyl-3-[(4-phenylpiperazin-1-yl)methyl]carbazole
CID 2058524
3-[[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-1-yl]methyl]-9-ethylcarbazole
CID 2162914
1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 17367259
9-ethyl-3-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]carbazole;oxalic acid
CID 90483306
[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1116506
9-ethyl-3-[[4-(4-methylphenyl)piperazin-1-yl]methyl]carbazole
CID 2845430
4-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol;oxalic acid
CID 2901135

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-9-ethylcarbazole;oxalic acid?
The IUPAC name of 3-[[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-9-ethylcarbazole;oxalic acid (CID 2874389) is 3-[[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-9-ethylcarbazole;oxalic acid.
What is the SMILES notation for 3-[[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-9-ethylcarbazole;oxalic acid?
The canonical SMILES for 3-[[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-9-ethylcarbazole;oxalic acid is CCn1c2ccccc2c2cc(CN3CCN(Cc4ccc(OC)c(Br)c4)CC3)ccc21.O=C(O)C(=O)O.
What is the InChIKey of 3-[[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-9-ethylcarbazole;oxalic acid?
The InChIKey is ITSPLPSQMUFUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrN3O.C2H2O4/c1-3-31-25-7-5-4-6-22(25)23-16-20(8-10-26(23)31)18-29-12-14-30(15-13-29)19-21-9-11-27(32-2)24(28)17-21;3-1(4)2(5)6/h4-11,16-17H,3,12-15,18-19H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 3-[[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-9-ethylcarbazole;oxalic acid?
3-[[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-9-ethylcarbazole;oxalic acid has a molecular weight of 582.50 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-9-ethylcarbazole;oxalic acid is sourced from PubChem (CID 2874389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).