1-[(S)-(5-bromo-1H-indol-3-yl)-carboxymethyl]piperidine-4-carboxylic acid

C16H17BrN2O4 — CID 29131448

IUPAC1-[(S)-(5-bromo-1H-indol-3-yl)-carboxymethyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN([C@H](C(=O)O)c2c[nH]c3ccc(Br)cc23)CC1
InChIInChI=1S/C16H17BrN2O4/c17-10-1-2-13-11(7-10)12(8-18-13)14(16(22)23)19-5-3-9(4-6-19)15(20)21/h1-2,7-9,14,18H,3-6H2,(H,20,21)(H,22,23)/t14-/m0/s1
InChIKeyQJVABMADZQATDM-AWEZNQCLSA-N
MW381.23 g/mol
LogP2.85
Rot. Bonds4

About 1-[(S)-(5-bromo-1H-indol-3-yl)-carboxymethyl]piperidine-4-carboxylic acid

1-[(S)-(5-bromo-1H-indol-3-yl)-carboxymethyl]piperidine-4-carboxylic acid (PubChem CID 29131448) has the molecular formula C16H17BrN2O4 and a molecular weight of 381.23 g/mol. Its IUPAC name is 1-[(S)-(5-bromo-1H-indol-3-yl)-carboxymethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(S)-(5-bromo-1H-indol-3-yl)-carboxymethyl]piperidine-4-carboxylic acid
PubChem CID29131448
Molecular FormulaC16H17BrN2O4
Molecular Weight381.23 g/mol
Exact Mass380.04
IUPAC Name1-[(S)-(5-bromo-1H-indol-3-yl)-carboxymethyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN([C@H](C(=O)O)c2c[nH]c3ccc(Br)cc23)CC1
InChIInChI=1S/C16H17BrN2O4/c17-10-1-2-13-11(7-10)12(8-18-13)14(16(22)23)19-5-3-9(4-6-19)15(20)21/h1-2,7-9,14,18H,3-6H2,(H,20,21)(H,22,23)/t14-/m0/s1
InChIKeyQJVABMADZQATDM-AWEZNQCLSA-N
XLogP2.85
TPSA93.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(S)-carboxy-[5-(2-methylpropanoylamino)-1H-indol-3-yl]methyl]piperidine-4-carboxylic acid
CID 51719201
(2S)-2-(6-bromo-1H-indol-3-yl)-2-(4-methoxycarbonylpiperidin-1-yl)acetic acid
CID 29129198
2-(5-bromo-1H-indol-3-yl)-2-[4-(3-chlorophenyl)piperazin-1-yl]acetic acid
CID 42652468
2-(5-bromo-1H-indol-3-yl)-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]acetic acid
CID 42652049
(2R)-2-(6-bromo-1H-indol-3-yl)-2-piperidin-1-ylacetic acid
CID 42580822
(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-bromo-1H-indol-3-yl)acetic acid
CID 29136472
(2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetic acid
CID 29139189
(2S)-2-(5-bromo-1H-indol-3-yl)-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetic acid
CID 29134133
(2S)-2-(6-bromo-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)acetic acid
CID 29112432
2-(5-chloro-1H-indol-3-yl)-2-piperidin-1-ylacetic acid
CID 42650356
(2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 29128305
2-(5-bromo-1H-indol-3-yl)-2-hydroxyacetic acid
CID 115073394

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(5-bromo-1H-indol-3-yl)-carboxymethyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(S)-(5-bromo-1H-indol-3-yl)-carboxymethyl]piperidine-4-carboxylic acid (CID 29131448) is 1-[(S)-(5-bromo-1H-indol-3-yl)-carboxymethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(S)-(5-bromo-1H-indol-3-yl)-carboxymethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(S)-(5-bromo-1H-indol-3-yl)-carboxymethyl]piperidine-4-carboxylic acid is O=C(O)C1CCN([C@H](C(=O)O)c2c[nH]c3ccc(Br)cc23)CC1.
What is the InChIKey of 1-[(S)-(5-bromo-1H-indol-3-yl)-carboxymethyl]piperidine-4-carboxylic acid?
The InChIKey is QJVABMADZQATDM-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H17BrN2O4/c17-10-1-2-13-11(7-10)12(8-18-13)14(16(22)23)19-5-3-9(4-6-19)15(20)21/h1-2,7-9,14,18H,3-6H2,(H,20,21)(H,22,23)/t14-/m0/s1.
What are the key properties of 1-[(S)-(5-bromo-1H-indol-3-yl)-carboxymethyl]piperidine-4-carboxylic acid?
1-[(S)-(5-bromo-1H-indol-3-yl)-carboxymethyl]piperidine-4-carboxylic acid has a molecular weight of 381.23 g/mol, XLogP of 2.85, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(5-bromo-1H-indol-3-yl)-carboxymethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 29131448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).