1-[[6-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid

C25H30N4O3 — CID 162140879

IUPAC1-[[6-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid
SMILESCC(=O)N1CCN(c2cccc(Cn3c(C(=O)O)cc4cc(C)cc(C(C)C)c43)n2)CC1
InChIInChI=1S/C25H30N4O3/c1-16(2)21-13-17(3)12-19-14-22(25(31)32)29(24(19)21)15-20-6-5-7-23(26-20)28-10-8-27(9-11-28)18(4)30/h5-7,12-14,16H,8-11,15H2,1-4H3,(H,31,32)
InChIKeyITMPPFNGRDYJNU-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.88
Rot. Bonds5

About 1-[[6-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid

1-[[6-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid (PubChem CID 162140879) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is 1-[[6-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[[6-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid
PubChem CID162140879
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name1-[[6-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid
SMILESCC(=O)N1CCN(c2cccc(Cn3c(C(=O)O)cc4cc(C)cc(C(C)C)c43)n2)CC1
InChIInChI=1S/C25H30N4O3/c1-16(2)21-13-17(3)12-19-14-22(25(31)32)29(24(19)21)15-20-6-5-7-23(26-20)28-10-8-27(9-11-28)18(4)30/h5-7,12-14,16H,8-11,15H2,1-4H3,(H,31,32)
InChIKeyITMPPFNGRDYJNU-UHFFFAOYSA-N
XLogP3.88
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[6-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid with MolForge

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Related Compounds

1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-7-propan-2-ylindole-2-carboxylic acid
CID 159007236
5-methyl-1-[(6-methyl-2-pyridinyl)methyl]indole-2-carboxylic acid
CID 175952664
1-benzyl-5,7-dimethylindole-2-carboxylic acid
CID 83968494
2-[4-[2-[6-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]acetohydrazide
CID 44538060
2-[4-[2-[6-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]acetohydrazide;trihydrochloride
CID 67030460
1-[4-[6-(2-methylpropylamino)-2-phenylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112879786
1-[4-[2-methyl-6-(1-phenylethylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112871168
1-[4-(6-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]ethanone
CID 55002941
1-[4-[5-[(1R)-1-aminopropyl]-6-methyl-2-pyridinyl]piperazin-1-yl]ethanone
CID 124502587
1-[4-[4-benzyl-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]piperazin-1-yl]ethanone
CID 126801295
2-(5-methyl-2-propan-2-ylphenoxy)-1-(4-quinolin-2-ylpiperazin-1-yl)ethanone
CID 108741580
1-[4-[4-methyl-2-[1-(4-phenylphenyl)ethyl]phenyl]piperazin-1-yl]ethanone
CID 174171079

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid?
The IUPAC name of 1-[[6-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid (CID 162140879) is 1-[[6-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid.
What is the SMILES notation for 1-[[6-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid?
The canonical SMILES for 1-[[6-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid is CC(=O)N1CCN(c2cccc(Cn3c(C(=O)O)cc4cc(C)cc(C(C)C)c43)n2)CC1.
What is the InChIKey of 1-[[6-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid?
The InChIKey is ITMPPFNGRDYJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-16(2)21-13-17(3)12-19-14-22(25(31)32)29(24(19)21)15-20-6-5-7-23(26-20)28-10-8-27(9-11-28)18(4)30/h5-7,12-14,16H,8-11,15H2,1-4H3,(H,31,32).
What are the key properties of 1-[[6-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid?
1-[[6-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid has a molecular weight of 434.54 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(4-acetylpiperazin-1-yl)-2-pyridinyl]methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid is sourced from PubChem (CID 162140879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).