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

C24H29N5O3 — CID 51719968

IUPAC(2S)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid
SMILESCC(C)C(=O)Nc1ccc2c([C@@H](C(=O)O)N3CCN(Cc4ccncc4)CC3)c[nH]c2c1
InChIInChI=1S/C24H29N5O3/c1-16(2)23(30)27-18-3-4-19-20(14-26-21(19)13-18)22(24(31)32)29-11-9-28(10-12-29)15-17-5-7-25-8-6-17/h3-8,13-14,16,22,26H,9-12,15H2,1-2H3,(H,27,30)(H,31,32)/t22-/m0/s1
InChIKeyUGDJPUIUDLRJAN-QFIPXVFZSA-N
MW435.53 g/mol
LogP3.10
Rot. Bonds7

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

(2S)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid (PubChem CID 51719968) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is (2S)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid
PubChem CID51719968
Molecular FormulaC24H29N5O3
Molecular Weight435.53 g/mol
Exact Mass435.23
IUPAC Name(2S)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid
SMILESCC(C)C(=O)Nc1ccc2c([C@@H](C(=O)O)N3CCN(Cc4ccncc4)CC3)c[nH]c2c1
InChIInChI=1S/C24H29N5O3/c1-16(2)23(30)27-18-3-4-19-20(14-26-21(19)13-18)22(24(31)32)29-11-9-28(10-12-29)15-17-5-7-25-8-6-17/h3-8,13-14,16,22,26H,9-12,15H2,1-2H3,(H,27,30)(H,31,32)/t22-/m0/s1
InChIKeyUGDJPUIUDLRJAN-QFIPXVFZSA-N
XLogP3.10
TPSA101.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 51721861
2-(4-ethylpiperazin-1-yl)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 45494828
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 51719593
(2R)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
CID 51720176
2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 45494478
(2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 51720332
2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 45493793
2-(1H-indol-3-yl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid
CID 42649273
(2R)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid
CID 51720202
2-(3,5-dimethylpiperidin-1-yl)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 75117852
(2R)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid
CID 29131018
2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 45493997

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid?
The IUPAC name of (2S)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid (CID 51719968) is (2S)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for (2S)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid?
The canonical SMILES for (2S)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid is CC(C)C(=O)Nc1ccc2c([C@@H](C(=O)O)N3CCN(Cc4ccncc4)CC3)c[nH]c2c1.
What is the InChIKey of (2S)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid?
The InChIKey is UGDJPUIUDLRJAN-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H29N5O3/c1-16(2)23(30)27-18-3-4-19-20(14-26-21(19)13-18)22(24(31)32)29-11-9-28(10-12-29)15-17-5-7-25-8-6-17/h3-8,13-14,16,22,26H,9-12,15H2,1-2H3,(H,27,30)(H,31,32)/t22-/m0/s1.
What are the key properties of (2S)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid?
(2S)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid has a molecular weight of 435.53 g/mol, XLogP of 3.10, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 51719968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).