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

C21H21ClFN3O2 — CID 42652263

IUPAC2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid
SMILESO=C(O)C(c1c[nH]c2cc(F)ccc12)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C21H21ClFN3O2/c22-15-3-1-2-14(10-15)13-25-6-8-26(9-7-25)20(21(27)28)18-12-24-19-11-16(23)4-5-17(18)19/h1-5,10-12,20,24H,6-9,13H2,(H,27,28)
InChIKeyZBBSUCMSJRIYRH-UHFFFAOYSA-N
MW401.87 g/mol
LogP3.90
Rot. Bonds5

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

2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid (PubChem CID 42652263) has the molecular formula C21H21ClFN3O2 and a molecular weight of 401.87 g/mol. Its IUPAC name is 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid
PubChem CID42652263
Molecular FormulaC21H21ClFN3O2
Molecular Weight401.87 g/mol
Exact Mass401.13
IUPAC Name2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid
SMILESO=C(O)C(c1c[nH]c2cc(F)ccc12)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C21H21ClFN3O2/c22-15-3-1-2-14(10-15)13-25-6-8-26(9-7-25)20(21(27)28)18-12-24-19-11-16(23)4-5-17(18)19/h1-5,10-12,20,24H,6-9,13H2,(H,27,28)
InChIKeyZBBSUCMSJRIYRH-UHFFFAOYSA-N
XLogP3.90
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(4-benzylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid
CID 29112289
(2R)-2-(6-fluoro-1H-indol-3-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 29128823
(2R)-2-(6-chloro-1H-indol-3-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 39047640
(2R)-2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid
CID 39340993
(2R)-2-(6-chloro-1H-indol-3-yl)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetic acid
CID 39047320
(2R)-2-(6-fluoro-1H-indol-3-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid
CID 29128233
2-(6-fluoro-1H-indol-3-yl)-2-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]acetic acid
CID 42654987
(2S)-2-(5-chloro-1H-indol-3-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 29134812
(2S)-2-(6-fluoro-1H-indol-3-yl)-2-morpholin-4-ylacetic acid
CID 29126778
(2R)-2-(4-benzhydrylpiperazin-1-yl)-2-(6-chloro-1H-indol-3-yl)acetic acid
CID 29111306
2-(1H-indol-3-yl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid
CID 42649273
(2R)-2-(4-ethoxycarbonylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid
CID 42581936

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid?
The IUPAC name of 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid (CID 42652263) is 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid.
What is the SMILES notation for 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid?
The canonical SMILES for 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid is O=C(O)C(c1c[nH]c2cc(F)ccc12)N1CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid?
The InChIKey is ZBBSUCMSJRIYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O2/c22-15-3-1-2-14(10-15)13-25-6-8-26(9-7-25)20(21(27)28)18-12-24-19-11-16(23)4-5-17(18)19/h1-5,10-12,20,24H,6-9,13H2,(H,27,28).
What are the key properties of 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid?
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid has a molecular weight of 401.87 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid is sourced from PubChem (CID 42652263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).