2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]acetic acid

C20H26N2O5 — CID 45495067

IUPAC2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]acetic acid
SMILESCOc1ccc2c(c1)c(C(C(=O)O)N1C[C@H](C)C[C@H](C)C1)cn2CC(=O)O
InChIInChI=1S/C20H26N2O5/c1-12-6-13(2)9-22(8-12)19(20(25)26)16-10-21(11-18(23)24)17-5-4-14(27-3)7-15(16)17/h4-5,7,10,12-13,19H,6,8-9,11H2,1-3H3,(H,23,24)(H,25,26)/t12-,13+,19?
InChIKeyQUFIIVDVAHUQMH-ZHZUQJFRSA-N
MW374.44 g/mol
LogP2.84
Rot. Bonds6

About 2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]acetic acid

2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]acetic acid (PubChem CID 45495067) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]acetic acid
PubChem CID45495067
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Name2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]acetic acid
SMILESCOc1ccc2c(c1)c(C(C(=O)O)N1C[C@H](C)C[C@H](C)C1)cn2CC(=O)O
InChIInChI=1S/C20H26N2O5/c1-12-6-13(2)9-22(8-12)19(20(25)26)16-10-21(11-18(23)24)17-5-4-14(27-3)7-15(16)17/h4-5,7,10,12-13,19H,6,8-9,11H2,1-3H3,(H,23,24)(H,25,26)/t12-,13+,19?
InChIKeyQUFIIVDVAHUQMH-ZHZUQJFRSA-N
XLogP2.84
TPSA92.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]acetic acid?
The IUPAC name of 2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]acetic acid (CID 45495067) is 2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]acetic acid?
The canonical SMILES for 2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]acetic acid is COc1ccc2c(c1)c(C(C(=O)O)N1C[C@H](C)C[C@H](C)C1)cn2CC(=O)O.
What is the InChIKey of 2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]acetic acid?
The InChIKey is QUFIIVDVAHUQMH-ZHZUQJFRSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-12-6-13(2)9-22(8-12)19(20(25)26)16-10-21(11-18(23)24)17-5-4-14(27-3)7-15(16)17/h4-5,7,10,12-13,19H,6,8-9,11H2,1-3H3,(H,23,24)(H,25,26)/t12-,13+,19?.
What are the key properties of 2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]acetic acid?
2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]acetic acid has a molecular weight of 374.44 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]acetic acid is sourced from PubChem (CID 45495067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).