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

C22H30N4O3 — CID 42651044

IUPAC2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid
SMILESO=C(O)C(c1c[nH]c2ccccc12)N1CCN(CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C22H30N4O3/c27-20(25-9-5-1-2-6-10-25)16-24-11-13-26(14-12-24)21(22(28)29)18-15-23-19-8-4-3-7-17(18)19/h3-4,7-8,15,21,23H,1-2,5-6,9-14,16H2,(H,28,29)
InChIKeyDJOFTCBHMMPSPY-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.31
Rot. Bonds5

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

2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid (PubChem CID 42651044) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid
PubChem CID42651044
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid
SMILESO=C(O)C(c1c[nH]c2ccccc12)N1CCN(CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C22H30N4O3/c27-20(25-9-5-1-2-6-10-25)16-24-11-13-26(14-12-24)21(22(28)29)18-15-23-19-8-4-3-7-17(18)19/h3-4,7-8,15,21,23H,1-2,5-6,9-14,16H2,(H,28,29)
InChIKeyDJOFTCBHMMPSPY-UHFFFAOYSA-N
XLogP2.31
TPSA79.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid with MolForge

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Related Compounds

(2R)-2-(5-methyl-1H-indol-3-yl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetic acid
CID 29140537
(2S)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 29137086
(2S)-2-(1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 39339728
2-(1H-indol-3-yl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid
CID 42649273
(2R)-2-(6-bromo-1H-indol-3-yl)-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]acetic acid
CID 29130129
(2S)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid
CID 29136747
2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 42650374
2-(1H-indol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid
CID 42653100
(2S)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetic acid
CID 29140768
1-[carboxy(1H-indol-3-yl)methyl]piperidine-3-carboxylic acid
CID 42649452
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-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetic acid
CID 45492375

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid?
The IUPAC name of 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid (CID 42651044) is 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid.
What is the SMILES notation for 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid?
The canonical SMILES for 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid is O=C(O)C(c1c[nH]c2ccccc12)N1CCN(CC(=O)N2CCCCCC2)CC1.
What is the InChIKey of 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid?
The InChIKey is DJOFTCBHMMPSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c27-20(25-9-5-1-2-6-10-25)16-24-11-13-26(14-12-24)21(22(28)29)18-15-23-19-8-4-3-7-17(18)19/h3-4,7-8,15,21,23H,1-2,5-6,9-14,16H2,(H,28,29).
What are the key properties of 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid?
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid has a molecular weight of 398.51 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid is sourced from PubChem (CID 42651044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).