1-[carboxy-[1-(carboxymethyl)-5-methoxyindol-3-yl]methyl]piperidine-4-carboxylic acid

C19H22N2O7 — CID 45495767

IUPAC1-[carboxy-[1-(carboxymethyl)-5-methoxyindol-3-yl]methyl]piperidine-4-carboxylic acid
SMILESCOc1ccc2c(c1)c(C(C(=O)O)N1CCC(C(=O)O)CC1)cn2CC(=O)O
InChIInChI=1S/C19H22N2O7/c1-28-12-2-3-15-13(8-12)14(9-21(15)10-16(22)23)17(19(26)27)20-6-4-11(5-7-20)18(24)25/h2-3,8-9,11,17H,4-7,10H2,1H3,(H,22,23)(H,24,25)(H,26,27)
InChIKeyFOPMMCOQDNHTQE-UHFFFAOYSA-N
MW390.39 g/mol
LogP1.66
Rot. Bonds7

About 1-[carboxy-[1-(carboxymethyl)-5-methoxyindol-3-yl]methyl]piperidine-4-carboxylic acid

1-[carboxy-[1-(carboxymethyl)-5-methoxyindol-3-yl]methyl]piperidine-4-carboxylic acid (PubChem CID 45495767) has the molecular formula C19H22N2O7 and a molecular weight of 390.39 g/mol. Its IUPAC name is 1-[carboxy-[1-(carboxymethyl)-5-methoxyindol-3-yl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[carboxy-[1-(carboxymethyl)-5-methoxyindol-3-yl]methyl]piperidine-4-carboxylic acid
PubChem CID45495767
Molecular FormulaC19H22N2O7
Molecular Weight390.39 g/mol
Exact Mass390.14
IUPAC Name1-[carboxy-[1-(carboxymethyl)-5-methoxyindol-3-yl]methyl]piperidine-4-carboxylic acid
SMILESCOc1ccc2c(c1)c(C(C(=O)O)N1CCC(C(=O)O)CC1)cn2CC(=O)O
InChIInChI=1S/C19H22N2O7/c1-28-12-2-3-15-13(8-12)14(9-21(15)10-16(22)23)17(19(26)27)20-6-4-11(5-7-20)18(24)25/h2-3,8-9,11,17H,4-7,10H2,1H3,(H,22,23)(H,24,25)(H,26,27)
InChIKeyFOPMMCOQDNHTQE-UHFFFAOYSA-N
XLogP1.66
TPSA129.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[carboxy-[1-(carboxymethyl)-5-methoxyindol-3-yl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[carboxy-[1-(carboxymethyl)-5-methoxyindol-3-yl]methyl]piperidine-4-carboxylic acid (CID 45495767) is 1-[carboxy-[1-(carboxymethyl)-5-methoxyindol-3-yl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[carboxy-[1-(carboxymethyl)-5-methoxyindol-3-yl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[carboxy-[1-(carboxymethyl)-5-methoxyindol-3-yl]methyl]piperidine-4-carboxylic acid is COc1ccc2c(c1)c(C(C(=O)O)N1CCC(C(=O)O)CC1)cn2CC(=O)O.
What is the InChIKey of 1-[carboxy-[1-(carboxymethyl)-5-methoxyindol-3-yl]methyl]piperidine-4-carboxylic acid?
The InChIKey is FOPMMCOQDNHTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O7/c1-28-12-2-3-15-13(8-12)14(9-21(15)10-16(22)23)17(19(26)27)20-6-4-11(5-7-20)18(24)25/h2-3,8-9,11,17H,4-7,10H2,1H3,(H,22,23)(H,24,25)(H,26,27).
What are the key properties of 1-[carboxy-[1-(carboxymethyl)-5-methoxyindol-3-yl]methyl]piperidine-4-carboxylic acid?
1-[carboxy-[1-(carboxymethyl)-5-methoxyindol-3-yl]methyl]piperidine-4-carboxylic acid has a molecular weight of 390.39 g/mol, XLogP of 1.66, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[carboxy-[1-(carboxymethyl)-5-methoxyindol-3-yl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 45495767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).