2-(4-benzhydrylpiperazin-1-yl)-2-(5-methyl-1H-indol-3-yl)acetic acid

C28H29N3O2 — CID 42652496

IUPAC2-(4-benzhydrylpiperazin-1-yl)-2-(5-methyl-1H-indol-3-yl)acetic acid
SMILESCc1ccc2[nH]cc(C(C(=O)O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c2c1
InChIInChI=1S/C28H29N3O2/c1-20-12-13-25-23(18-20)24(19-29-25)27(28(32)33)31-16-14-30(15-17-31)26(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-13,18-19,26-27,29H,14-17H2,1H3,(H,32,33)
InChIKeyBBSLLIRKNWLBQQ-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.01
Rot. Bonds6

About 2-(4-benzhydrylpiperazin-1-yl)-2-(5-methyl-1H-indol-3-yl)acetic acid

2-(4-benzhydrylpiperazin-1-yl)-2-(5-methyl-1H-indol-3-yl)acetic acid (PubChem CID 42652496) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-(4-benzhydrylpiperazin-1-yl)-2-(5-methyl-1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(4-benzhydrylpiperazin-1-yl)-2-(5-methyl-1H-indol-3-yl)acetic acid
PubChem CID42652496
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name2-(4-benzhydrylpiperazin-1-yl)-2-(5-methyl-1H-indol-3-yl)acetic acid
SMILESCc1ccc2[nH]cc(C(C(=O)O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c2c1
InChIInChI=1S/C28H29N3O2/c1-20-12-13-25-23(18-20)24(19-29-25)27(28(32)33)31-16-14-30(15-17-31)26(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-13,18-19,26-27,29H,14-17H2,1H3,(H,32,33)
InChIKeyBBSLLIRKNWLBQQ-UHFFFAOYSA-N
XLogP5.01
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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
(2S)-2-(5-methyl-1H-indol-3-yl)-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid
CID 29136216
2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-(5-methyl-1H-indol-3-yl)acetic acid
CID 42651309
(2R)-2-(5-methyl-1H-indol-3-yl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetic acid
CID 29140537
(2R)-2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid
CID 39340993
(2S)-2-(4-acetylpiperazin-1-yl)-2-(5-chloro-1H-indol-3-yl)acetic acid
CID 39313930
(2R)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetic acid
CID 29131719
2-(5-benzamido-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)acetic acid
CID 45495903
(2S)-2-(5-benzamido-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)acetic acid
CID 51721906
2-(5-chloro-1H-indol-3-yl)-2-piperidin-1-ylacetic acid
CID 42650356
(2S)-2-(5-bromo-1H-indol-3-yl)-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetic acid
CID 29134133

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)-2-(5-methyl-1H-indol-3-yl)acetic acid?
The IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)-2-(5-methyl-1H-indol-3-yl)acetic acid (CID 42652496) is 2-(4-benzhydrylpiperazin-1-yl)-2-(5-methyl-1H-indol-3-yl)acetic acid.
What is the SMILES notation for 2-(4-benzhydrylpiperazin-1-yl)-2-(5-methyl-1H-indol-3-yl)acetic acid?
The canonical SMILES for 2-(4-benzhydrylpiperazin-1-yl)-2-(5-methyl-1H-indol-3-yl)acetic acid is Cc1ccc2[nH]cc(C(C(=O)O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c2c1.
What is the InChIKey of 2-(4-benzhydrylpiperazin-1-yl)-2-(5-methyl-1H-indol-3-yl)acetic acid?
The InChIKey is BBSLLIRKNWLBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-20-12-13-25-23(18-20)24(19-29-25)27(28(32)33)31-16-14-30(15-17-31)26(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-13,18-19,26-27,29H,14-17H2,1H3,(H,32,33).
What are the key properties of 2-(4-benzhydrylpiperazin-1-yl)-2-(5-methyl-1H-indol-3-yl)acetic acid?
2-(4-benzhydrylpiperazin-1-yl)-2-(5-methyl-1H-indol-3-yl)acetic acid has a molecular weight of 439.56 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzhydrylpiperazin-1-yl)-2-(5-methyl-1H-indol-3-yl)acetic acid is sourced from PubChem (CID 42652496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).