(2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid

C23H25FN4O4 — CID 29132596

IUPAC(2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid
SMILESCOc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(CC(=O)Nc4cccc(F)c4)CC3)c2c1
InChIInChI=1S/C23H25FN4O4/c1-32-17-5-6-20-18(12-17)19(13-25-20)22(23(30)31)28-9-7-27(8-10-28)14-21(29)26-16-4-2-3-15(24)11-16/h2-6,11-13,22,25H,7-10,14H2,1H3,(H,26,29)(H,30,31)/t22-/m1/s1
InChIKeyCJHMINKXTCBRRJ-JOCHJYFZSA-N
MW440.48 g/mol
LogP2.70
Rot. Bonds7

About (2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid

(2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid (PubChem CID 29132596) has the molecular formula C23H25FN4O4 and a molecular weight of 440.48 g/mol. Its IUPAC name is (2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name(2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid
PubChem CID29132596
Molecular FormulaC23H25FN4O4
Molecular Weight440.48 g/mol
Exact Mass440.19
IUPAC Name(2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid
SMILESCOc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(CC(=O)Nc4cccc(F)c4)CC3)c2c1
InChIInChI=1S/C23H25FN4O4/c1-32-17-5-6-20-18(12-17)19(13-25-20)22(23(30)31)28-9-7-27(8-10-28)14-21(29)26-16-4-2-3-15(24)11-16/h2-6,11-13,22,25H,7-10,14H2,1H3,(H,26,29)(H,30,31)/t22-/m1/s1
InChIKeyCJHMINKXTCBRRJ-JOCHJYFZSA-N
XLogP2.70
TPSA97.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid with MolForge

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Related Compounds

(2S)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid
CID 29136747
(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-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 29139197
(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-(5-methoxy-1H-indol-3-yl)-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetic acid
CID 29140768
2-(4-ethoxycarbonylpiperazin-1-yl)-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 42650234
2-(5-methoxy-1H-indol-3-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid
CID 42654637
N-(4-fluorophenyl)-2-[4-[2-(3-methoxyanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 7336695
2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 9433551
2-[4-(3-chlorophenyl)piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 42652099
2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide
CID 31129825
N-(3-fluorophenyl)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]acetamide
CID 8711189

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid?
The IUPAC name of (2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid (CID 29132596) is (2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid.
What is the SMILES notation for (2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid?
The canonical SMILES for (2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid is COc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(CC(=O)Nc4cccc(F)c4)CC3)c2c1.
What is the InChIKey of (2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid?
The InChIKey is CJHMINKXTCBRRJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H25FN4O4/c1-32-17-5-6-20-18(12-17)19(13-25-20)22(23(30)31)28-9-7-27(8-10-28)14-21(29)26-16-4-2-3-15(24)11-16/h2-6,11-13,22,25H,7-10,14H2,1H3,(H,26,29)(H,30,31)/t22-/m1/s1.
What are the key properties of (2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid?
(2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid has a molecular weight of 440.48 g/mol, XLogP of 2.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid is sourced from PubChem (CID 29132596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).