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

C22H23FN4O3 — CID 29136747

IUPAC(2S)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid
SMILESO=C(CN1CCN([C@H](C(=O)O)c2c[nH]c3ccccc23)CC1)Nc1cccc(F)c1
InChIInChI=1S/C22H23FN4O3/c23-15-4-3-5-16(12-15)25-20(28)14-26-8-10-27(11-9-26)21(22(29)30)18-13-24-19-7-2-1-6-17(18)19/h1-7,12-13,21,24H,8-11,14H2,(H,25,28)(H,29,30)/t21-/m0/s1
InChIKeyLBGOTZDEJGFRCK-NRFANRHFSA-N
MW410.45 g/mol
LogP2.69
Rot. Bonds6

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

(2S)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid (PubChem CID 29136747) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is (2S)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid
PubChem CID29136747
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC Name(2S)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid
SMILESO=C(CN1CCN([C@H](C(=O)O)c2c[nH]c3ccccc23)CC1)Nc1cccc(F)c1
InChIInChI=1S/C22H23FN4O3/c23-15-4-3-5-16(12-15)25-20(28)14-26-8-10-27(11-9-26)21(22(29)30)18-13-24-19-7-2-1-6-17(18)19/h1-7,12-13,21,24H,8-11,14H2,(H,25,28)(H,29,30)/t21-/m0/s1
InChIKeyLBGOTZDEJGFRCK-NRFANRHFSA-N
XLogP2.69
TPSA88.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(6-chloro-1H-indol-3-yl)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetic acid
CID 39047320
(2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 29132596
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid
CID 42651044
(2S)-N-cyclopropyl-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-phenylacetamide
CID 9044690
(2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-methyl-N-phenylpropanamide
CID 9433591
4-[2-(3-fluoroanilino)-2-oxoethyl]-N-phenylpiperazine-1-carboxamide
CID 17397265
(2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide
CID 9433613
4-[[3-[(S)-carboxy-(4-ethylpiperazin-1-yl)methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid
CID 39044851
1-(3-fluorophenyl)-3-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]urea
CID 92892940
1-[2-(3-fluoroanilino)-2-oxoethyl]-N-phenylpiperidine-4-carboxamide
CID 9134379
2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-fluorophenyl)acetamide
CID 16618233
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid
CID 42652263

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid?
The IUPAC name of (2S)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid (CID 29136747) is (2S)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid.
What is the SMILES notation for (2S)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid?
The canonical SMILES for (2S)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid is O=C(CN1CCN([C@H](C(=O)O)c2c[nH]c3ccccc23)CC1)Nc1cccc(F)c1.
What is the InChIKey of (2S)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid?
The InChIKey is LBGOTZDEJGFRCK-NRFANRHFSA-N. The full InChI is InChI=1S/C22H23FN4O3/c23-15-4-3-5-16(12-15)25-20(28)14-26-8-10-27(11-9-26)21(22(29)30)18-13-24-19-7-2-1-6-17(18)19/h1-7,12-13,21,24H,8-11,14H2,(H,25,28)(H,29,30)/t21-/m0/s1.
What are the key properties of (2S)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid?
(2S)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid has a molecular weight of 410.45 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid is sourced from PubChem (CID 29136747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).