2-[1-(4-methylpiperazin-1-yl)propyl]-1H-indole-3-carboxylic acid

C17H23N3O2 — CID 70042094

IUPAC2-[1-(4-methylpiperazin-1-yl)propyl]-1H-indole-3-carboxylic acid
SMILESCCC(c1[nH]c2ccccc2c1C(=O)O)N1CCN(C)CC1
InChIInChI=1S/C17H23N3O2/c1-3-14(20-10-8-19(2)9-11-20)16-15(17(21)22)12-6-4-5-7-13(12)18-16/h4-7,14,18H,3,8-11H2,1-2H3,(H,21,22)
InChIKeyPCMKJELMKKHZMO-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.56
Rot. Bonds4

About 2-[1-(4-methylpiperazin-1-yl)propyl]-1H-indole-3-carboxylic acid

2-[1-(4-methylpiperazin-1-yl)propyl]-1H-indole-3-carboxylic acid (PubChem CID 70042094) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-[1-(4-methylpiperazin-1-yl)propyl]-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name2-[1-(4-methylpiperazin-1-yl)propyl]-1H-indole-3-carboxylic acid
PubChem CID70042094
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name2-[1-(4-methylpiperazin-1-yl)propyl]-1H-indole-3-carboxylic acid
SMILESCCC(c1[nH]c2ccccc2c1C(=O)O)N1CCN(C)CC1
InChIInChI=1S/C17H23N3O2/c1-3-14(20-10-8-19(2)9-11-20)16-15(17(21)22)12-6-4-5-7-13(12)18-16/h4-7,14,18H,3,8-11H2,1-2H3,(H,21,22)
InChIKeyPCMKJELMKKHZMO-UHFFFAOYSA-N
XLogP2.56
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(4-methylpiperidin-1-yl)propyl]-1H-indole-3-carboxylic acid
CID 70048755
(2S)-1-(2-methyl-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)propan-1-one
CID 8896360
2-propan-2-yl-1H-indole-3-carboxylic acid
CID 84671443
1-(1H-indole-3-carbonyl)-2-[1-(4-methylpiperazin-1-yl)propyl]indole-3-carboxylic acid
CID 70041655
(4-methylpiperazin-1-yl)-(3-phenyl-1H-indol-2-yl)methanol
CID 137379820
(2R)-1-(2-methyl-1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)propan-1-one
CID 8688287
2-(3-formyl-1H-indol-2-yl)butanoic acid
CID 139949570
9H-carbazole;propane-1,1-diol
CID 19846299
1-[1-(2-chlorophenyl)propyl]-4-methylpiperazine
CID 67966584
2-oxo-2-(2-propan-2-yl-1H-indol-3-yl)acetic acid
CID 69267464
[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-(2-methyl-1H-indol-3-yl)methanone
CID 95350137
2-(sulfanylmethyl)-1H-indole-3-carboxylic acid
CID 158535283

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylpiperazin-1-yl)propyl]-1H-indole-3-carboxylic acid?
The IUPAC name of 2-[1-(4-methylpiperazin-1-yl)propyl]-1H-indole-3-carboxylic acid (CID 70042094) is 2-[1-(4-methylpiperazin-1-yl)propyl]-1H-indole-3-carboxylic acid.
What is the SMILES notation for 2-[1-(4-methylpiperazin-1-yl)propyl]-1H-indole-3-carboxylic acid?
The canonical SMILES for 2-[1-(4-methylpiperazin-1-yl)propyl]-1H-indole-3-carboxylic acid is CCC(c1[nH]c2ccccc2c1C(=O)O)N1CCN(C)CC1.
What is the InChIKey of 2-[1-(4-methylpiperazin-1-yl)propyl]-1H-indole-3-carboxylic acid?
The InChIKey is PCMKJELMKKHZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-3-14(20-10-8-19(2)9-11-20)16-15(17(21)22)12-6-4-5-7-13(12)18-16/h4-7,14,18H,3,8-11H2,1-2H3,(H,21,22).
What are the key properties of 2-[1-(4-methylpiperazin-1-yl)propyl]-1H-indole-3-carboxylic acid?
2-[1-(4-methylpiperazin-1-yl)propyl]-1H-indole-3-carboxylic acid has a molecular weight of 301.39 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylpiperazin-1-yl)propyl]-1H-indole-3-carboxylic acid is sourced from PubChem (CID 70042094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).