3-[(3R,4S)-1-[(1-methylindol-2-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid

C22H31N3O3 — CID 72913178

IUPAC3-[(3R,4S)-1-[(1-methylindol-2-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid
SMILESCn1c(CN2CC[C@H](N3CCOCC3)[C@H](CCC(=O)O)C2)cc2ccccc21
InChIInChI=1S/C22H31N3O3/c1-23-19(14-17-4-2-3-5-20(17)23)16-24-9-8-21(25-10-12-28-13-11-25)18(15-24)6-7-22(26)27/h2-5,14,18,21H,6-13,15-16H2,1H3,(H,26,27)/t18-,21+/m1/s1
InChIKeyZIHMFDSVQFZFHC-NQIIRXRSSA-N
MW385.51 g/mol
LogP2.57
Rot. Bonds6

About 3-[(3R,4S)-1-[(1-methylindol-2-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid

3-[(3R,4S)-1-[(1-methylindol-2-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid (PubChem CID 72913178) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 3-[(3R,4S)-1-[(1-methylindol-2-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,4S)-1-[(1-methylindol-2-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid
PubChem CID72913178
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name3-[(3R,4S)-1-[(1-methylindol-2-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid
SMILESCn1c(CN2CC[C@H](N3CCOCC3)[C@H](CCC(=O)O)C2)cc2ccccc21
InChIInChI=1S/C22H31N3O3/c1-23-19(14-17-4-2-3-5-20(17)23)16-24-9-8-21(25-10-12-28-13-11-25)18(15-24)6-7-22(26)27/h2-5,14,18,21H,6-13,15-16H2,1H3,(H,26,27)/t18-,21+/m1/s1
InChIKeyZIHMFDSVQFZFHC-NQIIRXRSSA-N
XLogP2.57
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-1-[(1-methylindol-2-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R,4S)-1-[(1-methylindol-2-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid (CID 72913178) is 3-[(3R,4S)-1-[(1-methylindol-2-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,4S)-1-[(1-methylindol-2-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R,4S)-1-[(1-methylindol-2-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid is Cn1c(CN2CC[C@H](N3CCOCC3)[C@H](CCC(=O)O)C2)cc2ccccc21.
What is the InChIKey of 3-[(3R,4S)-1-[(1-methylindol-2-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid?
The InChIKey is ZIHMFDSVQFZFHC-NQIIRXRSSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-23-19(14-17-4-2-3-5-20(17)23)16-24-9-8-21(25-10-12-28-13-11-25)18(15-24)6-7-22(26)27/h2-5,14,18,21H,6-13,15-16H2,1H3,(H,26,27)/t18-,21+/m1/s1.
What are the key properties of 3-[(3R,4S)-1-[(1-methylindol-2-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid?
3-[(3R,4S)-1-[(1-methylindol-2-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid has a molecular weight of 385.51 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-1-[(1-methylindol-2-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid is sourced from PubChem (CID 72913178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).