1-methyl-7-[(4-propanoylpiperazin-1-yl)methyl]indole-2-carboxylic acid

C18H23N3O3 — CID 68535416

IUPAC1-methyl-7-[(4-propanoylpiperazin-1-yl)methyl]indole-2-carboxylic acid
SMILESCCC(=O)N1CCN(Cc2cccc3cc(C(=O)O)n(C)c23)CC1
InChIInChI=1S/C18H23N3O3/c1-3-16(22)21-9-7-20(8-10-21)12-14-6-4-5-13-11-15(18(23)24)19(2)17(13)14/h4-6,11H,3,7-10,12H2,1-2H3,(H,23,24)
InChIKeyGQLRHOVGGRWNKN-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.93
Rot. Bonds4

About 1-methyl-7-[(4-propanoylpiperazin-1-yl)methyl]indole-2-carboxylic acid

1-methyl-7-[(4-propanoylpiperazin-1-yl)methyl]indole-2-carboxylic acid (PubChem CID 68535416) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-methyl-7-[(4-propanoylpiperazin-1-yl)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-7-[(4-propanoylpiperazin-1-yl)methyl]indole-2-carboxylic acid
PubChem CID68535416
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name1-methyl-7-[(4-propanoylpiperazin-1-yl)methyl]indole-2-carboxylic acid
SMILESCCC(=O)N1CCN(Cc2cccc3cc(C(=O)O)n(C)c23)CC1
InChIInChI=1S/C18H23N3O3/c1-3-16(22)21-9-7-20(8-10-21)12-14-6-4-5-13-11-15(18(23)24)19(2)17(13)14/h4-6,11H,3,7-10,12H2,1-2H3,(H,23,24)
InChIKeyGQLRHOVGGRWNKN-UHFFFAOYSA-N
XLogP1.93
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-ethyl-1-methylindole-2-carboxylic acid
CID 131582394
ethyl 4-[[1-methyl-2-[[(E)-5-methylhex-2-en-2-yl]carbamoyl]indol-7-yl]methyl]piperazine-1-carboxylate
CID 143195677
1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]butan-1-one
CID 60601295
[7-[[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]piperazin-1-yl]methyl]-1-methylindol-2-yl] hydrogen carbonate
CID 68573542
ethyl 4-[[2-[(5-tert-butyl-2-methoxy-3-pyridinyl)carbamoyl]-1-methylindol-7-yl]methyl]piperazine-1-carboxylate
CID 58608257
1-methyl-7-phenylindole-2-carboxylic acid
CID 171663138
N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-1-methyl-7-[(4-oxamoylpiperazin-1-yl)methyl]indole-2-carboxamide
CID 143195680
5-tert-butyl-2-methoxy-3-[[1-methyl-7-[[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]indole-2-carbonyl]amino]benzoic acid
CID 58493963
2-[methyl-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]amino]propanoic acid
CID 119912970
1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 67588371
1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-4-phenylbutane-1,4-dione
CID 9397565
2-(7-ethyl-1-methylindol-2-yl)acetic acid
CID 83859943

Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-[(4-propanoylpiperazin-1-yl)methyl]indole-2-carboxylic acid?
The IUPAC name of 1-methyl-7-[(4-propanoylpiperazin-1-yl)methyl]indole-2-carboxylic acid (CID 68535416) is 1-methyl-7-[(4-propanoylpiperazin-1-yl)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-7-[(4-propanoylpiperazin-1-yl)methyl]indole-2-carboxylic acid?
The canonical SMILES for 1-methyl-7-[(4-propanoylpiperazin-1-yl)methyl]indole-2-carboxylic acid is CCC(=O)N1CCN(Cc2cccc3cc(C(=O)O)n(C)c23)CC1.
What is the InChIKey of 1-methyl-7-[(4-propanoylpiperazin-1-yl)methyl]indole-2-carboxylic acid?
The InChIKey is GQLRHOVGGRWNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-3-16(22)21-9-7-20(8-10-21)12-14-6-4-5-13-11-15(18(23)24)19(2)17(13)14/h4-6,11H,3,7-10,12H2,1-2H3,(H,23,24).
What are the key properties of 1-methyl-7-[(4-propanoylpiperazin-1-yl)methyl]indole-2-carboxylic acid?
1-methyl-7-[(4-propanoylpiperazin-1-yl)methyl]indole-2-carboxylic acid has a molecular weight of 329.40 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-[(4-propanoylpiperazin-1-yl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 68535416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).