2-(5-bromo-1H-indol-3-yl)-2-[4-(3-chlorophenyl)piperazin-1-yl]acetic acid

C20H19BrClN3O2 — CID 42652468

IUPAC2-(5-bromo-1H-indol-3-yl)-2-[4-(3-chlorophenyl)piperazin-1-yl]acetic acid
SMILESO=C(O)C(c1c[nH]c2ccc(Br)cc12)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H19BrClN3O2/c21-13-4-5-18-16(10-13)17(12-23-18)19(20(26)27)25-8-6-24(7-9-25)15-3-1-2-14(22)11-15/h1-5,10-12,19,23H,6-9H2,(H,26,27)
InChIKeyMJJYUPSQURMYOL-UHFFFAOYSA-N
MW448.75 g/mol
LogP4.53
Rot. Bonds4

About 2-(5-bromo-1H-indol-3-yl)-2-[4-(3-chlorophenyl)piperazin-1-yl]acetic acid

2-(5-bromo-1H-indol-3-yl)-2-[4-(3-chlorophenyl)piperazin-1-yl]acetic acid (PubChem CID 42652468) has the molecular formula C20H19BrClN3O2 and a molecular weight of 448.75 g/mol. Its IUPAC name is 2-(5-bromo-1H-indol-3-yl)-2-[4-(3-chlorophenyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-(5-bromo-1H-indol-3-yl)-2-[4-(3-chlorophenyl)piperazin-1-yl]acetic acid
PubChem CID42652468
Molecular FormulaC20H19BrClN3O2
Molecular Weight448.75 g/mol
Exact Mass447.03
IUPAC Name2-(5-bromo-1H-indol-3-yl)-2-[4-(3-chlorophenyl)piperazin-1-yl]acetic acid
SMILESO=C(O)C(c1c[nH]c2ccc(Br)cc12)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H19BrClN3O2/c21-13-4-5-18-16(10-13)17(12-23-18)19(20(26)27)25-8-6-24(7-9-25)15-3-1-2-14(22)11-15/h1-5,10-12,19,23H,6-9H2,(H,26,27)
InChIKeyMJJYUPSQURMYOL-UHFFFAOYSA-N
XLogP4.53
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.75
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetic acid
CID 29139189
2-[4-(3-chlorophenyl)piperazin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 42652099
1-[(S)-(5-bromo-1H-indol-3-yl)-carboxymethyl]piperidine-4-carboxylic acid
CID 29131448
(2S)-2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid
CID 29140242
(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-bromo-1H-indol-3-yl)acetic acid
CID 29136472
(2S)-2-(5-bromo-1H-indol-3-yl)-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetic acid
CID 29134133
4-[[3-[(R)-carboxy-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1H-indol-6-yl]amino]-4-oxobutanoic acid
CID 39045688
2-(5-chloro-1H-indol-3-yl)-2-piperidin-1-ylacetic acid
CID 42650356
(2S)-2-(4-benzhydrylpiperazin-1-yl)-2-(6-bromo-1H-indol-3-yl)acetic acid
CID 29112262
(2S)-2-(4-acetylpiperazin-1-yl)-2-(5-chloro-1H-indol-3-yl)acetic acid
CID 39313930
(2S)-2-(6-bromo-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)acetic acid
CID 29112432
(2R)-2-(6-bromo-1H-indol-3-yl)-2-piperidin-1-ylacetic acid
CID 42580822

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1H-indol-3-yl)-2-[4-(3-chlorophenyl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-(5-bromo-1H-indol-3-yl)-2-[4-(3-chlorophenyl)piperazin-1-yl]acetic acid (CID 42652468) is 2-(5-bromo-1H-indol-3-yl)-2-[4-(3-chlorophenyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-(5-bromo-1H-indol-3-yl)-2-[4-(3-chlorophenyl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-(5-bromo-1H-indol-3-yl)-2-[4-(3-chlorophenyl)piperazin-1-yl]acetic acid is O=C(O)C(c1c[nH]c2ccc(Br)cc12)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 2-(5-bromo-1H-indol-3-yl)-2-[4-(3-chlorophenyl)piperazin-1-yl]acetic acid?
The InChIKey is MJJYUPSQURMYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrClN3O2/c21-13-4-5-18-16(10-13)17(12-23-18)19(20(26)27)25-8-6-24(7-9-25)15-3-1-2-14(22)11-15/h1-5,10-12,19,23H,6-9H2,(H,26,27).
What are the key properties of 2-(5-bromo-1H-indol-3-yl)-2-[4-(3-chlorophenyl)piperazin-1-yl]acetic acid?
2-(5-bromo-1H-indol-3-yl)-2-[4-(3-chlorophenyl)piperazin-1-yl]acetic acid has a molecular weight of 448.75 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1H-indol-3-yl)-2-[4-(3-chlorophenyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 42652468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).