1-[carboxy(1H-indol-3-yl)methyl]piperidine-3-carboxylic acid

C16H18N2O4 — CID 42649452

IUPAC1-[carboxy(1H-indol-3-yl)methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(C(=O)O)c2c[nH]c3ccccc23)C1
InChIInChI=1S/C16H18N2O4/c19-15(20)10-4-3-7-18(9-10)14(16(21)22)12-8-17-13-6-2-1-5-11(12)13/h1-2,5-6,8,10,14,17H,3-4,7,9H2,(H,19,20)(H,21,22)
InChIKeyUXFJCLGFSHHHSF-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.09
Rot. Bonds4

About 1-[carboxy(1H-indol-3-yl)methyl]piperidine-3-carboxylic acid

1-[carboxy(1H-indol-3-yl)methyl]piperidine-3-carboxylic acid (PubChem CID 42649452) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 1-[carboxy(1H-indol-3-yl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[carboxy(1H-indol-3-yl)methyl]piperidine-3-carboxylic acid
PubChem CID42649452
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name1-[carboxy(1H-indol-3-yl)methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(C(=O)O)c2c[nH]c3ccccc23)C1
InChIInChI=1S/C16H18N2O4/c19-15(20)10-4-3-7-18(9-10)14(16(21)22)12-8-17-13-6-2-1-5-11(12)13/h1-2,5-6,8,10,14,17H,3-4,7,9H2,(H,19,20)(H,21,22)
InChIKeyUXFJCLGFSHHHSF-UHFFFAOYSA-N
XLogP2.09
TPSA93.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[(S)-(5-benzamido-1H-indol-3-yl)-carboxymethyl]piperidine-3-carboxylic acid
CID 51695829
(3S)-1-[(S)-(6-benzamido-1H-indol-3-yl)-carboxymethyl]piperidine-3-carboxylic acid
CID 51720690
(3R)-1-[(S)-carboxy(phenyl)methyl]piperidine-3-carboxylic acid
CID 129430805
2-(1H-indol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid
CID 42653100
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid
CID 42651044
(3R)-1-[2-(1H-indol-3-yl)acetyl]piperidine-3-carboxylic acid
CID 40816462
(2S)-2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid
CID 29140242
(2R)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid
CID 29136000
2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid
CID 42652402
1-[(S)-(5-bromo-1H-indol-3-yl)-carboxymethyl]piperidine-4-carboxylic acid
CID 29131448
1-[carboxy-(2-hydroxy-5-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 84748632
(2R)-2-(6-bromo-1H-indol-3-yl)-2-piperidin-1-ylacetic acid
CID 42580822

Frequently Asked Questions

What is the IUPAC name of 1-[carboxy(1H-indol-3-yl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[carboxy(1H-indol-3-yl)methyl]piperidine-3-carboxylic acid (CID 42649452) is 1-[carboxy(1H-indol-3-yl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[carboxy(1H-indol-3-yl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[carboxy(1H-indol-3-yl)methyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(C(=O)O)c2c[nH]c3ccccc23)C1.
What is the InChIKey of 1-[carboxy(1H-indol-3-yl)methyl]piperidine-3-carboxylic acid?
The InChIKey is UXFJCLGFSHHHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c19-15(20)10-4-3-7-18(9-10)14(16(21)22)12-8-17-13-6-2-1-5-11(12)13/h1-2,5-6,8,10,14,17H,3-4,7,9H2,(H,19,20)(H,21,22).
What are the key properties of 1-[carboxy(1H-indol-3-yl)methyl]piperidine-3-carboxylic acid?
1-[carboxy(1H-indol-3-yl)methyl]piperidine-3-carboxylic acid has a molecular weight of 302.33 g/mol, XLogP of 2.09, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[carboxy(1H-indol-3-yl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 42649452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).