(2S)-2-(5-acetamido-1H-indol-3-yl)-2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetic acid

C23H24Cl2N4O3 — CID 39314666

IUPAC(2S)-2-(5-acetamido-1H-indol-3-yl)-2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetic acid
SMILESCC(=O)Nc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN(Cc4ccc(Cl)cc4Cl)CC3)c2c1
InChIInChI=1S/C23H24Cl2N4O3/c1-14(30)27-17-4-5-21-18(11-17)19(12-26-21)22(23(31)32)29-8-6-28(7-9-29)13-15-2-3-16(24)10-20(15)25/h2-5,10-12,22,26H,6-9,13H2,1H3,(H,27,30)(H,31,32)/t22-/m0/s1
InChIKeyTXWODPKTXYUIBI-QFIPXVFZSA-N
MW475.38 g/mol
LogP4.38
Rot. Bonds6

About (2S)-2-(5-acetamido-1H-indol-3-yl)-2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetic acid

(2S)-2-(5-acetamido-1H-indol-3-yl)-2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetic acid (PubChem CID 39314666) has the molecular formula C23H24Cl2N4O3 and a molecular weight of 475.38 g/mol. Its IUPAC name is (2S)-2-(5-acetamido-1H-indol-3-yl)-2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-(5-acetamido-1H-indol-3-yl)-2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetic acid
PubChem CID39314666
Molecular FormulaC23H24Cl2N4O3
Molecular Weight475.38 g/mol
Exact Mass474.12
IUPAC Name(2S)-2-(5-acetamido-1H-indol-3-yl)-2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetic acid
SMILESCC(=O)Nc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN(Cc4ccc(Cl)cc4Cl)CC3)c2c1
InChIInChI=1S/C23H24Cl2N4O3/c1-14(30)27-17-4-5-21-18(11-17)19(12-26-21)22(23(31)32)29-8-6-28(7-9-29)13-15-2-3-16(24)10-20(15)25/h2-5,10-12,22,26H,6-9,13H2,1H3,(H,27,30)(H,31,32)/t22-/m0/s1
InChIKeyTXWODPKTXYUIBI-QFIPXVFZSA-N
XLogP4.38
TPSA88.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.38
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-(5-acetamido-1H-indol-3-yl)-2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5-acetamido-1H-indol-3-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid
CID 42654926
(2R)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid
CID 51720202
2-(5-chloro-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid
CID 42651358
(2S)-2-(4-acetylpiperazin-1-yl)-2-(5-chloro-1H-indol-3-yl)acetic acid
CID 39313930
2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 45493997
(2S)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-piperidin-1-ylacetic acid
CID 51721379
(2S)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid
CID 51719968
(2S)-2-(5-chloro-1H-indol-3-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 29134812
2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetic acid
CID 45492375
2-(5-chloro-1H-indol-3-yl)-2-piperidin-1-ylacetic acid
CID 42650356
2-(5-chloro-1H-indol-3-yl)-2-[4-(2-cyanoethyl)piperazin-1-yl]acetic acid
CID 42652144
2-(4-ethylpiperazin-1-yl)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 45494828

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-acetamido-1H-indol-3-yl)-2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetic acid?
The IUPAC name of (2S)-2-(5-acetamido-1H-indol-3-yl)-2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetic acid (CID 39314666) is (2S)-2-(5-acetamido-1H-indol-3-yl)-2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for (2S)-2-(5-acetamido-1H-indol-3-yl)-2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetic acid?
The canonical SMILES for (2S)-2-(5-acetamido-1H-indol-3-yl)-2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetic acid is CC(=O)Nc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN(Cc4ccc(Cl)cc4Cl)CC3)c2c1.
What is the InChIKey of (2S)-2-(5-acetamido-1H-indol-3-yl)-2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetic acid?
The InChIKey is TXWODPKTXYUIBI-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H24Cl2N4O3/c1-14(30)27-17-4-5-21-18(11-17)19(12-26-21)22(23(31)32)29-8-6-28(7-9-29)13-15-2-3-16(24)10-20(15)25/h2-5,10-12,22,26H,6-9,13H2,1H3,(H,27,30)(H,31,32)/t22-/m0/s1.
What are the key properties of (2S)-2-(5-acetamido-1H-indol-3-yl)-2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetic acid?
(2S)-2-(5-acetamido-1H-indol-3-yl)-2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetic acid has a molecular weight of 475.38 g/mol, XLogP of 4.38, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-acetamido-1H-indol-3-yl)-2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 39314666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).