(2R)-2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid

C27H25ClFN3O2 — CID 39340993

IUPAC(2R)-2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid
SMILESO=C(O)[C@@H](c1c[nH]c2cc(F)ccc12)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H25ClFN3O2/c28-20-8-6-19(7-9-20)25(18-4-2-1-3-5-18)31-12-14-32(15-13-31)26(27(33)34)23-17-30-24-16-21(29)10-11-22(23)24/h1-11,16-17,25-26,30H,12-15H2,(H,33,34)/t25-,26-/m1/s1
InChIKeyYCMOQDCIWCQKSE-CLJLJLNGSA-N
MW477.97 g/mol
LogP5.49
Rot. Bonds6

About (2R)-2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid

(2R)-2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid (PubChem CID 39340993) has the molecular formula C27H25ClFN3O2 and a molecular weight of 477.97 g/mol. Its IUPAC name is (2R)-2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name(2R)-2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid
PubChem CID39340993
Molecular FormulaC27H25ClFN3O2
Molecular Weight477.97 g/mol
Exact Mass477.16
IUPAC Name(2R)-2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid
SMILESO=C(O)[C@@H](c1c[nH]c2cc(F)ccc12)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H25ClFN3O2/c28-20-8-6-19(7-9-20)25(18-4-2-1-3-5-18)31-12-14-32(15-13-31)26(27(33)34)23-17-30-24-16-21(29)10-11-22(23)24/h1-11,16-17,25-26,30H,12-15H2,(H,33,34)/t25-,26-/m1/s1
InChIKeyYCMOQDCIWCQKSE-CLJLJLNGSA-N
XLogP5.49
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.97
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid with MolForge

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Related Compounds

(2R)-2-(4-benzhydrylpiperazin-1-yl)-2-(6-chloro-1H-indol-3-yl)acetic acid
CID 29111306
(2S)-2-(4-benzhydrylpiperazin-1-yl)-2-(6-bromo-1H-indol-3-yl)acetic acid
CID 29112262
(2R)-2-(4-benzylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid
CID 29112289
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid
CID 42652263
(2R)-2-(6-fluoro-1H-indol-3-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid
CID 29128233
(2S)-2-(6-fluoro-1H-indol-3-yl)-2-morpholin-4-ylacetic acid
CID 29126778
2-(6-fluoro-1H-indol-3-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid
CID 42652475
2-(4-benzhydrylpiperazin-1-yl)-2-(5-methyl-1H-indol-3-yl)acetic acid
CID 42652496
(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-ethoxycarbonylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid
CID 42581936
(2R)-2-(6-fluoro-1H-indol-3-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 29128823
2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid
CID 42651433

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid?
The IUPAC name of (2R)-2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid (CID 39340993) is (2R)-2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid.
What is the SMILES notation for (2R)-2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid?
The canonical SMILES for (2R)-2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid is O=C(O)[C@@H](c1c[nH]c2cc(F)ccc12)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of (2R)-2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid?
The InChIKey is YCMOQDCIWCQKSE-CLJLJLNGSA-N. The full InChI is InChI=1S/C27H25ClFN3O2/c28-20-8-6-19(7-9-20)25(18-4-2-1-3-5-18)31-12-14-32(15-13-31)26(27(33)34)23-17-30-24-16-21(29)10-11-22(23)24/h1-11,16-17,25-26,30H,12-15H2,(H,33,34)/t25-,26-/m1/s1.
What are the key properties of (2R)-2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid?
(2R)-2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid has a molecular weight of 477.97 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid is sourced from PubChem (CID 39340993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).