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

C17H19BrN2O4 — CID 29129198

IUPAC(2S)-2-(6-bromo-1H-indol-3-yl)-2-(4-methoxycarbonylpiperidin-1-yl)acetic acid
SMILESCOC(=O)C1CCN([C@H](C(=O)O)c2c[nH]c3cc(Br)ccc23)CC1
InChIInChI=1S/C17H19BrN2O4/c1-24-17(23)10-4-6-20(7-5-10)15(16(21)22)13-9-19-14-8-11(18)2-3-12(13)14/h2-3,8-10,15,19H,4-7H2,1H3,(H,21,22)/t15-/m0/s1
InChIKeyVKHFFYBFKQQCQG-HNNXBMFYSA-N
MW395.25 g/mol
LogP2.94
Rot. Bonds4

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

(2S)-2-(6-bromo-1H-indol-3-yl)-2-(4-methoxycarbonylpiperidin-1-yl)acetic acid (PubChem CID 29129198) has the molecular formula C17H19BrN2O4 and a molecular weight of 395.25 g/mol. Its IUPAC name is (2S)-2-(6-bromo-1H-indol-3-yl)-2-(4-methoxycarbonylpiperidin-1-yl)acetic acid.

Molecular Properties

Compound Name(2S)-2-(6-bromo-1H-indol-3-yl)-2-(4-methoxycarbonylpiperidin-1-yl)acetic acid
PubChem CID29129198
Molecular FormulaC17H19BrN2O4
Molecular Weight395.25 g/mol
Exact Mass394.05
IUPAC Name(2S)-2-(6-bromo-1H-indol-3-yl)-2-(4-methoxycarbonylpiperidin-1-yl)acetic acid
SMILESCOC(=O)C1CCN([C@H](C(=O)O)c2c[nH]c3cc(Br)ccc23)CC1
InChIInChI=1S/C17H19BrN2O4/c1-24-17(23)10-4-6-20(7-5-10)15(16(21)22)13-9-19-14-8-11(18)2-3-12(13)14/h2-3,8-10,15,19H,4-7H2,1H3,(H,21,22)/t15-/m0/s1
InChIKeyVKHFFYBFKQQCQG-HNNXBMFYSA-N
XLogP2.94
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.25
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(6-bromo-1H-indol-3-yl)-2-(4-methoxycarbonylpiperidin-1-yl)acetic acid?
The IUPAC name of (2S)-2-(6-bromo-1H-indol-3-yl)-2-(4-methoxycarbonylpiperidin-1-yl)acetic acid (CID 29129198) is (2S)-2-(6-bromo-1H-indol-3-yl)-2-(4-methoxycarbonylpiperidin-1-yl)acetic acid.
What is the SMILES notation for (2S)-2-(6-bromo-1H-indol-3-yl)-2-(4-methoxycarbonylpiperidin-1-yl)acetic acid?
The canonical SMILES for (2S)-2-(6-bromo-1H-indol-3-yl)-2-(4-methoxycarbonylpiperidin-1-yl)acetic acid is COC(=O)C1CCN([C@H](C(=O)O)c2c[nH]c3cc(Br)ccc23)CC1.
What is the InChIKey of (2S)-2-(6-bromo-1H-indol-3-yl)-2-(4-methoxycarbonylpiperidin-1-yl)acetic acid?
The InChIKey is VKHFFYBFKQQCQG-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H19BrN2O4/c1-24-17(23)10-4-6-20(7-5-10)15(16(21)22)13-9-19-14-8-11(18)2-3-12(13)14/h2-3,8-10,15,19H,4-7H2,1H3,(H,21,22)/t15-/m0/s1.
What are the key properties of (2S)-2-(6-bromo-1H-indol-3-yl)-2-(4-methoxycarbonylpiperidin-1-yl)acetic acid?
(2S)-2-(6-bromo-1H-indol-3-yl)-2-(4-methoxycarbonylpiperidin-1-yl)acetic acid has a molecular weight of 395.25 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(6-bromo-1H-indol-3-yl)-2-(4-methoxycarbonylpiperidin-1-yl)acetic acid is sourced from PubChem (CID 29129198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).