3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carbaldehyde;7-bromo-4-fluoro-1H-indole;2-(4-fluoro-7-formyl-1H-indol-3-yl)-2-oxoacetic acid;4-fluoro-1H-indole-7-carbaldehyde;4-fluoro-3-(2-oxopropanoyl)-1H-indole-7-carbaldehyde;3-methyl-1,2,3-benzotriazin-4-one;1-methylpiperazine — IUPAC name, SMILES, InChIKey & properties

Name: 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carbaldehyde;7-bromo-4-fluoro-1H-indole;2-(4-fluoro-7-formyl-1H-indol-3-yl)-2-oxoacetic acid;4-fluoro-1H-indole-7-carbaldehyde;4-fluoro-3-(2-oxopropanoyl)-1H-indole-7-carbaldehyde;3-methyl-1,2,3-benzotriazin-4-one;1-methylpiperazine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carbaldehyde;7-bromo-4-fluoro-1H-indole;2-(4-fluoro-7-formyl-1H-indol-3-yl)-2-oxoacetic acid;4-fluoro-1H-indole-7-carbaldehyde;4-fluoro-3-(2-oxopropanoyl)-1H-indole-7-carbaldehyde;3-methyl-1,2,3-benzotriazin-4-one;1-methylpiperazine

3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carbaldehyde;7-bromo-4-fluoro-1H-indole;2-(4-fluoro-7-formyl-1H-indol-3-yl)-2-oxoacetic acid;4-fluoro-1H-indole-7-carbaldehyde;4-fluoro-3-(2-oxopropanoyl)-1H-indole-7-carbaldehyde;3-methyl-1,2,3-benzotriazin-4-one;1-methylpiperazine (PubChem CID 158444882) has the molecular formula C75H62BrF5N12O13 and a molecular weight of 1514.29 g/mol. Its IUPAC name is 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carbaldehyde;7-bromo-4-fluoro-1H-indole;2-(4-fluoro-7-formyl-1H-indol-3-yl)-2-oxoacetic acid;4-fluoro-1H-indole-7-carbaldehyde;4-fluoro-3-(2-oxopropanoyl)-1H-indole-7-carbaldehyde;3-methyl-1,2,3-benzotriazin-4-one;1-methylpiperazine.

Molecular Properties

Compound Name	3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carbaldehyde;7-bromo-4-fluoro-1H-indole;2-(4-fluoro-7-formyl-1H-indol-3-yl)-2-oxoacetic acid;4-fluoro-1H-indole-7-carbaldehyde;4-fluoro-3-(2-oxopropanoyl)-1H-indole-7-carbaldehyde;3-methyl-1,2,3-benzotriazin-4-one;1-methylpiperazine
PubChem CID	158444882
Molecular Formula	C75H62BrF5N12O13
Molecular Weight	1514.29 g/mol
Exact Mass	1512.37
IUPAC Name	3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carbaldehyde;7-bromo-4-fluoro-1H-indole;2-(4-fluoro-7-formyl-1H-indol-3-yl)-2-oxoacetic acid;4-fluoro-1H-indole-7-carbaldehyde;4-fluoro-3-(2-oxopropanoyl)-1H-indole-7-carbaldehyde;3-methyl-1,2,3-benzotriazin-4-one;1-methylpiperazine
SMILES	CC(=O)C(=O)c1c[nH]c2c(C=O)ccc(F)c12.CN1CCNCC1.Cn1nnc2ccccc2c1=O.Fc1ccc(Br)c2[nH]ccc12.O=Cc1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12.O=Cc1ccc(F)c2c(C(=O)C(=O)O)c[nH]c12.O=Cc1ccc(F)c2cc[nH]c12
InChI	InChI=1S/C22H18FN3O4.C12H8FNO3.C11H6FNO4.C9H6FNO.C8H5BrFN.C8H7N3O.C5H12N2/c23-17-7-6-15(13-27)19-18(17)16(12-24-19)20(28)22(30)26-10-8-25(9-11-26)21(29)14-4-2-1-3-5-14;1-6(16)12(17)8-4-14-11-7(5-15)2-3-9(13)10(8)11;12-7-2-1-5(4-14)9-8(7)6(3-13-9)10(15)11(16)17;10-8-2-1-6(5-12)9-7(8)3-4-11-9;9-6-1-2-7(10)5-3-4-11-8(5)6;1-11-8(12)6-4-2-3-5-7(6)9-10-11;1-7-4-2-6-3-5-7/h1-7,12-13,24H,8-11H2;2-5,14H,1H3;1-4,13H,(H,16,17);1-5,11H;1-4,11H;2-5H,1H3;6H,2-5H2,1H3
InChIKey	HDGPIJZJDXGEJF-UHFFFAOYSA-N
XLogP	10.60
TPSA	356.48 Å²
H-Bond Donors	7
H-Bond Acceptors	17
Rotatable Bonds	11
Heavy Atoms	106
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1514.29
LogP ≤ 5	10.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carbaldehyde;7-bromo-4-fluoro-1H-indole;2-(4-fluoro-7-formyl-1H-indol-3-yl)-2-oxoacetic acid;4-fluoro-1H-indole-7-carbaldehyde;4-fluoro-3-(2-oxopropanoyl)-1H-indole-7-carbaldehyde;3-methyl-1,2,3-benzotriazin-4-one;1-methylpiperazine?

The IUPAC name of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carbaldehyde;7-bromo-4-fluoro-1H-indole;2-(4-fluoro-7-formyl-1H-indol-3-yl)-2-oxoacetic acid;4-fluoro-1H-indole-7-carbaldehyde;4-fluoro-3-(2-oxopropanoyl)-1H-indole-7-carbaldehyde;3-methyl-1,2,3-benzotriazin-4-one;1-methylpiperazine (CID 158444882) is 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carbaldehyde;7-bromo-4-fluoro-1H-indole;2-(4-fluoro-7-formyl-1H-indol-3-yl)-2-oxoacetic acid;4-fluoro-1H-indole-7-carbaldehyde;4-fluoro-3-(2-oxopropanoyl)-1H-indole-7-carbaldehyde;3-methyl-1,2,3-benzotriazin-4-one;1-methylpiperazine.

What is the SMILES notation for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carbaldehyde;7-bromo-4-fluoro-1H-indole;2-(4-fluoro-7-formyl-1H-indol-3-yl)-2-oxoacetic acid;4-fluoro-1H-indole-7-carbaldehyde;4-fluoro-3-(2-oxopropanoyl)-1H-indole-7-carbaldehyde;3-methyl-1,2,3-benzotriazin-4-one;1-methylpiperazine?

The canonical SMILES for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carbaldehyde;7-bromo-4-fluoro-1H-indole;2-(4-fluoro-7-formyl-1H-indol-3-yl)-2-oxoacetic acid;4-fluoro-1H-indole-7-carbaldehyde;4-fluoro-3-(2-oxopropanoyl)-1H-indole-7-carbaldehyde;3-methyl-1,2,3-benzotriazin-4-one;1-methylpiperazine is CC(=O)C(=O)c1c[nH]c2c(C=O)ccc(F)c12.CN1CCNCC1.Cn1nnc2ccccc2c1=O.Fc1ccc(Br)c2[nH]ccc12.O=Cc1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12.O=Cc1ccc(F)c2c(C(=O)C(=O)O)c[nH]c12.O=Cc1ccc(F)c2cc[nH]c12.

What is the InChIKey of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carbaldehyde;7-bromo-4-fluoro-1H-indole;2-(4-fluoro-7-formyl-1H-indol-3-yl)-2-oxoacetic acid;4-fluoro-1H-indole-7-carbaldehyde;4-fluoro-3-(2-oxopropanoyl)-1H-indole-7-carbaldehyde;3-methyl-1,2,3-benzotriazin-4-one;1-methylpiperazine?

The InChIKey is HDGPIJZJDXGEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O4.C12H8FNO3.C11H6FNO4.C9H6FNO.C8H5BrFN.C8H7N3O.C5H12N2/c23-17-7-6-15(13-27)19-18(17)16(12-24-19)20(28)22(30)26-10-8-25(9-11-26)21(29)14-4-2-1-3-5-14;1-6(16)12(17)8-4-14-11-7(5-15)2-3-9(13)10(8)11;12-7-2-1-5(4-14)9-8(7)6(3-13-9)10(15)11(16)17;10-8-2-1-6(5-12)9-7(8)3-4-11-9;9-6-1-2-7(10)5-3-4-11-8(5)6;1-11-8(12)6-4-2-3-5-7(6)9-10-11;1-7-4-2-6-3-5-7/h1-7,12-13,24H,8-11H2;2-5,14H,1H3;1-4,13H,(H,16,17);1-5,11H;1-4,11H;2-5H,1H3;6H,2-5H2,1H3.

What are the key properties of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carbaldehyde;7-bromo-4-fluoro-1H-indole;2-(4-fluoro-7-formyl-1H-indol-3-yl)-2-oxoacetic acid;4-fluoro-1H-indole-7-carbaldehyde;4-fluoro-3-(2-oxopropanoyl)-1H-indole-7-carbaldehyde;3-methyl-1,2,3-benzotriazin-4-one;1-methylpiperazine?

Where does this data come from?

All data for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indole-7-carbaldehyde;7-bromo-4-fluoro-1H-indole;2-(4-fluoro-7-formyl-1H-indol-3-yl)-2-oxoacetic acid;4-fluoro-1H-indole-7-carbaldehyde;4-fluoro-3-(2-oxopropanoyl)-1H-indole-7-carbaldehyde;3-methyl-1,2,3-benzotriazin-4-one;1-methylpiperazine is sourced from PubChem (CID 158444882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).