(2S)-2-(4-benzhydrylpiperazin-1-yl)-2-(6-bromo-1H-indol-3-yl)acetic acid

C27H26BrN3O2 — CID 29112262

IUPAC(2S)-2-(4-benzhydrylpiperazin-1-yl)-2-(6-bromo-1H-indol-3-yl)acetic acid
SMILESO=C(O)[C@H](c1c[nH]c2cc(Br)ccc12)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H26BrN3O2/c28-21-11-12-22-23(18-29-24(22)17-21)26(27(32)33)31-15-13-30(14-16-31)25(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,17-18,25-26,29H,13-16H2,(H,32,33)/t26-/m0/s1
InChIKeySJVRYQIZJKYBCC-SANMLTNESA-N
MW504.43 g/mol
LogP5.46
Rot. Bonds6

About (2S)-2-(4-benzhydrylpiperazin-1-yl)-2-(6-bromo-1H-indol-3-yl)acetic acid

(2S)-2-(4-benzhydrylpiperazin-1-yl)-2-(6-bromo-1H-indol-3-yl)acetic acid (PubChem CID 29112262) has the molecular formula C27H26BrN3O2 and a molecular weight of 504.43 g/mol. Its IUPAC name is (2S)-2-(4-benzhydrylpiperazin-1-yl)-2-(6-bromo-1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name(2S)-2-(4-benzhydrylpiperazin-1-yl)-2-(6-bromo-1H-indol-3-yl)acetic acid
PubChem CID29112262
Molecular FormulaC27H26BrN3O2
Molecular Weight504.43 g/mol
Exact Mass503.12
IUPAC Name(2S)-2-(4-benzhydrylpiperazin-1-yl)-2-(6-bromo-1H-indol-3-yl)acetic acid
SMILESO=C(O)[C@H](c1c[nH]c2cc(Br)ccc12)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H26BrN3O2/c28-21-11-12-22-23(18-29-24(22)17-21)26(27(32)33)31-15-13-30(14-16-31)25(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,17-18,25-26,29H,13-16H2,(H,32,33)/t26-/m0/s1
InChIKeySJVRYQIZJKYBCC-SANMLTNESA-N
XLogP5.46
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.43
LogP ≤ 55.46
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-(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
2-(6-bromo-1H-indol-3-yl)-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetic acid
CID 42651908
(2R)-2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid
CID 39340993
2-(4-benzhydrylpiperazin-1-yl)-2-(5-methyl-1H-indol-3-yl)acetic acid
CID 42652496
2-(6-bromo-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 42650667
(2S)-2-(6-bromo-1H-indol-3-yl)-2-(4-methoxycarbonylpiperidin-1-yl)acetic acid
CID 29129198
(2R)-2-(6-bromo-1H-indol-3-yl)-2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]acetic acid
CID 39352888
2-(5-bromo-1H-indol-3-yl)-2-[4-(3-chlorophenyl)piperazin-1-yl]acetic acid
CID 42652468
(2R)-2-(6-bromo-1H-indol-3-yl)-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]acetic acid
CID 29130129
(2R)-2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2-(6-bromo-1H-indol-3-yl)acetic acid
CID 98169031

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-benzhydrylpiperazin-1-yl)-2-(6-bromo-1H-indol-3-yl)acetic acid?
The IUPAC name of (2S)-2-(4-benzhydrylpiperazin-1-yl)-2-(6-bromo-1H-indol-3-yl)acetic acid (CID 29112262) is (2S)-2-(4-benzhydrylpiperazin-1-yl)-2-(6-bromo-1H-indol-3-yl)acetic acid.
What is the SMILES notation for (2S)-2-(4-benzhydrylpiperazin-1-yl)-2-(6-bromo-1H-indol-3-yl)acetic acid?
The canonical SMILES for (2S)-2-(4-benzhydrylpiperazin-1-yl)-2-(6-bromo-1H-indol-3-yl)acetic acid is O=C(O)[C@H](c1c[nH]c2cc(Br)ccc12)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (2S)-2-(4-benzhydrylpiperazin-1-yl)-2-(6-bromo-1H-indol-3-yl)acetic acid?
The InChIKey is SJVRYQIZJKYBCC-SANMLTNESA-N. The full InChI is InChI=1S/C27H26BrN3O2/c28-21-11-12-22-23(18-29-24(22)17-21)26(27(32)33)31-15-13-30(14-16-31)25(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,17-18,25-26,29H,13-16H2,(H,32,33)/t26-/m0/s1.
What are the key properties of (2S)-2-(4-benzhydrylpiperazin-1-yl)-2-(6-bromo-1H-indol-3-yl)acetic acid?
(2S)-2-(4-benzhydrylpiperazin-1-yl)-2-(6-bromo-1H-indol-3-yl)acetic acid has a molecular weight of 504.43 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-benzhydrylpiperazin-1-yl)-2-(6-bromo-1H-indol-3-yl)acetic acid is sourced from PubChem (CID 29112262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).