2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid

C22H31N5O4 — CID 45493997

IUPAC2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
SMILESCC(C)C(=O)Nc1ccc2[nH]cc(C(C(=O)O)N3CCN(CC(=O)N(C)C)CC3)c2c1
InChIInChI=1S/C22H31N5O4/c1-14(2)21(29)24-15-5-6-18-16(11-15)17(12-23-18)20(22(30)31)27-9-7-26(8-10-27)13-19(28)25(3)4/h5-6,11-12,14,20,23H,7-10,13H2,1-4H3,(H,24,29)(H,30,31)
InChIKeyXCHDDYCIDCCIRV-UHFFFAOYSA-N
MW429.52 g/mol
LogP1.59
Rot. Bonds7

About 2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid

2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid (PubChem CID 45493997) has the molecular formula C22H31N5O4 and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
PubChem CID45493997
Molecular FormulaC22H31N5O4
Molecular Weight429.52 g/mol
Exact Mass429.24
IUPAC Name2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
SMILESCC(C)C(=O)Nc1ccc2[nH]cc(C(C(=O)O)N3CCN(CC(=O)N(C)C)CC3)c2c1
InChIInChI=1S/C22H31N5O4/c1-14(2)21(29)24-15-5-6-18-16(11-15)17(12-23-18)20(22(30)31)27-9-7-26(8-10-27)13-19(28)25(3)4/h5-6,11-12,14,20,23H,7-10,13H2,1-4H3,(H,24,29)(H,30,31)
InChIKeyXCHDDYCIDCCIRV-UHFFFAOYSA-N
XLogP1.59
TPSA108.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetic acid
CID 45492375
2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-(5-methyl-1H-indol-3-yl)acetic acid
CID 42651309
(2S)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-piperidin-1-ylacetic acid
CID 51721379
(2R)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid
CID 51720202
2-(4-ethylpiperazin-1-yl)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 45494828
1-[(S)-carboxy-[5-(2-methylpropanoylamino)-1H-indol-3-yl]methyl]piperidine-4-carboxylic acid
CID 51719201
(2S)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 51720090
(2S)-2-(4-benzylpiperidin-1-yl)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 51716854
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-[6-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid
CID 51719968
(2S)-2-(5-acetamido-1H-indol-3-yl)-2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetic acid
CID 39314666
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 51719593

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid (CID 45493997) is 2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid is CC(C)C(=O)Nc1ccc2[nH]cc(C(C(=O)O)N3CCN(CC(=O)N(C)C)CC3)c2c1.
What is the InChIKey of 2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid?
The InChIKey is XCHDDYCIDCCIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O4/c1-14(2)21(29)24-15-5-6-18-16(11-15)17(12-23-18)20(22(30)31)27-9-7-26(8-10-27)13-19(28)25(3)4/h5-6,11-12,14,20,23H,7-10,13H2,1-4H3,(H,24,29)(H,30,31).
What are the key properties of 2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid?
2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid has a molecular weight of 429.52 g/mol, XLogP of 1.59, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 45493997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).