1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetyl]-2,3-dihydroindole-2-carboxylic acid

C22H24ClN3O3 — CID 22629627

IUPAC1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetyl]-2,3-dihydroindole-2-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H24ClN3O3/c23-18-7-5-16(6-8-18)14-24-9-11-25(12-10-24)15-21(27)26-19-4-2-1-3-17(19)13-20(26)22(28)29/h1-8,20H,9-15H2,(H,28,29)
InChIKeyPJDHKNHRODMMJT-UHFFFAOYSA-N
MW413.91 g/mol
LogP2.50
Rot. Bonds5

About 1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetyl]-2,3-dihydroindole-2-carboxylic acid

1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetyl]-2,3-dihydroindole-2-carboxylic acid (PubChem CID 22629627) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is 1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetyl]-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetyl]-2,3-dihydroindole-2-carboxylic acid
PubChem CID22629627
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Name1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetyl]-2,3-dihydroindole-2-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H24ClN3O3/c23-18-7-5-16(6-8-18)14-24-9-11-25(12-10-24)15-21(27)26-19-4-2-1-3-17(19)13-20(26)22(28)29/h1-8,20H,9-15H2,(H,28,29)
InChIKeyPJDHKNHRODMMJT-UHFFFAOYSA-N
XLogP2.50
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)-1-[4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]ethanone
CID 112829151
(2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylic acid
CID 70127349
1-(3-aminopropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 78967661
1-[(2S)-2-(methoxymethyl)-2,3-dihydroindol-1-yl]-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 70126556
1-[3-[[3-(2-carboxy-2,3-dihydroindol-1-yl)-3-oxopropyl]disulfanyl]propanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 12764263
1-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]-2,3-dihydroindole-2-carboxylic acid
CID 43359800
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 51632378
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,4-diazepan-1-yl]ethanone
CID 3438367
1-acetyl-2,3-dihydroindole-2-carboxylic acid
CID 10058771
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N,N-diphenylacetamide
CID 143117973
(2S)-1-(2-ethoxyacetyl)-2,3-dihydroindole-2-carboxylic acid
CID 28779680
2-(4-chlorophenyl)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 41066115

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetyl]-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of 1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetyl]-2,3-dihydroindole-2-carboxylic acid (CID 22629627) is 1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetyl]-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetyl]-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for 1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetyl]-2,3-dihydroindole-2-carboxylic acid is O=C(O)C1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetyl]-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is PJDHKNHRODMMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c23-18-7-5-16(6-8-18)14-24-9-11-25(12-10-24)15-21(27)26-19-4-2-1-3-17(19)13-20(26)22(28)29/h1-8,20H,9-15H2,(H,28,29).
What are the key properties of 1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetyl]-2,3-dihydroindole-2-carboxylic acid?
1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetyl]-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 413.91 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetyl]-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 22629627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).