(2R)-2-(6-chloro-1H-indol-3-yl)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetic acid

C22H22ClFN4O3 — CID 39047320

IUPAC(2R)-2-(6-chloro-1H-indol-3-yl)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetic acid
SMILESO=C(CN1CCN([C@@H](C(=O)O)c2c[nH]c3cc(Cl)ccc23)CC1)Nc1cccc(F)c1
InChIInChI=1S/C22H22ClFN4O3/c23-14-4-5-17-18(12-25-19(17)10-14)21(22(30)31)28-8-6-27(7-9-28)13-20(29)26-16-3-1-2-15(24)11-16/h1-5,10-12,21,25H,6-9,13H2,(H,26,29)(H,30,31)/t21-/m1/s1
InChIKeyFAISRMXTAVEPLF-OAQYLSRUSA-N
MW444.89 g/mol
LogP3.34
Rot. Bonds6

About (2R)-2-(6-chloro-1H-indol-3-yl)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetic acid

(2R)-2-(6-chloro-1H-indol-3-yl)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetic acid (PubChem CID 39047320) has the molecular formula C22H22ClFN4O3 and a molecular weight of 444.89 g/mol. Its IUPAC name is (2R)-2-(6-chloro-1H-indol-3-yl)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-(6-chloro-1H-indol-3-yl)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetic acid
PubChem CID39047320
Molecular FormulaC22H22ClFN4O3
Molecular Weight444.89 g/mol
Exact Mass444.14
IUPAC Name(2R)-2-(6-chloro-1H-indol-3-yl)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetic acid
SMILESO=C(CN1CCN([C@@H](C(=O)O)c2c[nH]c3cc(Cl)ccc23)CC1)Nc1cccc(F)c1
InChIInChI=1S/C22H22ClFN4O3/c23-14-4-5-17-18(12-25-19(17)10-14)21(22(30)31)28-8-6-27(7-9-28)13-20(29)26-16-3-1-2-15(24)11-16/h1-5,10-12,21,25H,6-9,13H2,(H,26,29)(H,30,31)/t21-/m1/s1
InChIKeyFAISRMXTAVEPLF-OAQYLSRUSA-N
XLogP3.34
TPSA88.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.89
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R)-2-(6-chloro-1H-indol-3-yl)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid
CID 29136747
(2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 29132596
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid
CID 42652263
(2R)-2-(4-benzhydrylpiperazin-1-yl)-2-(6-chloro-1H-indol-3-yl)acetic acid
CID 29111306
4-[[3-[(R)-carboxy-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid
CID 39045688
(2R)-2-(4-benzylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid
CID 29112289
(2R)-2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid
CID 39340993
(2S)-2-(6-chloro-1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 39334189
(2R)-2-(6-chloro-1H-indol-3-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 39047640
2-(5-chloro-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid
CID 42651358
N-[(4-chlorophenyl)methyl]-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 9433477
4-[[3-[(S)-carboxy-(4-ethylpiperazin-1-yl)methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid
CID 39044851

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(6-chloro-1H-indol-3-yl)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetic acid?
The IUPAC name of (2R)-2-(6-chloro-1H-indol-3-yl)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetic acid (CID 39047320) is (2R)-2-(6-chloro-1H-indol-3-yl)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-(6-chloro-1H-indol-3-yl)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-(6-chloro-1H-indol-3-yl)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetic acid is O=C(CN1CCN([C@@H](C(=O)O)c2c[nH]c3cc(Cl)ccc23)CC1)Nc1cccc(F)c1.
What is the InChIKey of (2R)-2-(6-chloro-1H-indol-3-yl)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetic acid?
The InChIKey is FAISRMXTAVEPLF-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H22ClFN4O3/c23-14-4-5-17-18(12-25-19(17)10-14)21(22(30)31)28-8-6-27(7-9-28)13-20(29)26-16-3-1-2-15(24)11-16/h1-5,10-12,21,25H,6-9,13H2,(H,26,29)(H,30,31)/t21-/m1/s1.
What are the key properties of (2R)-2-(6-chloro-1H-indol-3-yl)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetic acid?
(2R)-2-(6-chloro-1H-indol-3-yl)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetic acid has a molecular weight of 444.89 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(6-chloro-1H-indol-3-yl)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 39047320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).