(2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid

C24H27ClN4O3 — CID 51720332

IUPAC(2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
SMILESCC(C)C(=O)Nc1ccc2c([C@@H](C(=O)O)N3CCN(c4ccc(Cl)cc4)CC3)c[nH]c2c1
InChIInChI=1S/C24H27ClN4O3/c1-15(2)23(30)27-17-5-8-19-20(14-26-21(19)13-17)22(24(31)32)29-11-9-28(10-12-29)18-6-3-16(25)4-7-18/h3-8,13-15,22,26H,9-12H2,1-2H3,(H,27,30)(H,31,32)/t22-/m0/s1
InChIKeyKZYZLSOLCQZQOK-QFIPXVFZSA-N
MW454.96 g/mol
LogP4.36
Rot. Bonds6

About (2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid

(2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid (PubChem CID 51720332) has the molecular formula C24H27ClN4O3 and a molecular weight of 454.96 g/mol. Its IUPAC name is (2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
PubChem CID51720332
Molecular FormulaC24H27ClN4O3
Molecular Weight454.96 g/mol
Exact Mass454.18
IUPAC Name(2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
SMILESCC(C)C(=O)Nc1ccc2c([C@@H](C(=O)O)N3CCN(c4ccc(Cl)cc4)CC3)c[nH]c2c1
InChIInChI=1S/C24H27ClN4O3/c1-15(2)23(30)27-17-5-8-19-20(14-26-21(19)13-17)22(24(31)32)29-11-9-28(10-12-29)18-6-3-16(25)4-7-18/h3-8,13-15,22,26H,9-12H2,1-2H3,(H,27,30)(H,31,32)/t22-/m0/s1
InChIKeyKZYZLSOLCQZQOK-QFIPXVFZSA-N
XLogP4.36
TPSA88.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-ethylpiperazin-1-yl)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 45494828
(2S)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid
CID 51719968
2-(3,5-dimethylpiperidin-1-yl)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 75117852
(2R)-2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 51719174
4-[[3-[(R)-carboxy-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid
CID 39045688
2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 45493793
(2S)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-piperidin-1-ylacetic acid
CID 51721379
(2R)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
CID 51720176
(2S)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 51721861
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 51719593
(E)-4-[[3-[(S)-carboxy-(4-phenylpiperazin-1-yl)methyl]-1H-indol-6-yl]amino]-4-oxobut-2-enoic acid
CID 39338899
1-[(S)-carboxy-[5-(2-methylpropanoylamino)-1H-indol-3-yl]methyl]piperidine-4-carboxylic acid
CID 51719201

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid?
The IUPAC name of (2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid (CID 51720332) is (2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid.
What is the SMILES notation for (2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid?
The canonical SMILES for (2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid is CC(C)C(=O)Nc1ccc2c([C@@H](C(=O)O)N3CCN(c4ccc(Cl)cc4)CC3)c[nH]c2c1.
What is the InChIKey of (2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid?
The InChIKey is KZYZLSOLCQZQOK-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H27ClN4O3/c1-15(2)23(30)27-17-5-8-19-20(14-26-21(19)13-17)22(24(31)32)29-11-9-28(10-12-29)18-6-3-16(25)4-7-18/h3-8,13-15,22,26H,9-12H2,1-2H3,(H,27,30)(H,31,32)/t22-/m0/s1.
What are the key properties of (2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid?
(2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid has a molecular weight of 454.96 g/mol, XLogP of 4.36, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 51720332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).