3-[3-[(S)-carboxy-(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-methoxyindol-1-yl]propanoic acid

C22H25N5O5 — CID 51717574

IUPAC3-[3-[(S)-carboxy-(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-methoxyindol-1-yl]propanoic acid
SMILESCOc1ccc2c(c1)c([C@@H](C(=O)O)N1CCN(c3ncccn3)CC1)cn2CCC(=O)O
InChIInChI=1S/C22H25N5O5/c1-32-15-3-4-18-16(13-15)17(14-27(18)8-5-19(28)29)20(21(30)31)25-9-11-26(12-10-25)22-23-6-2-7-24-22/h2-4,6-7,13-14,20H,5,8-12H2,1H3,(H,28,29)(H,30,31)/t20-/m0/s1
InChIKeyQKFKBVIRFPDJFC-FQEVSTJZSA-N
MW439.47 g/mol
LogP1.86
Rot. Bonds8

About 3-[3-[(S)-carboxy-(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-methoxyindol-1-yl]propanoic acid

3-[3-[(S)-carboxy-(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-methoxyindol-1-yl]propanoic acid (PubChem CID 51717574) has the molecular formula C22H25N5O5 and a molecular weight of 439.47 g/mol. Its IUPAC name is 3-[3-[(S)-carboxy-(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-methoxyindol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(S)-carboxy-(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-methoxyindol-1-yl]propanoic acid
PubChem CID51717574
Molecular FormulaC22H25N5O5
Molecular Weight439.47 g/mol
Exact Mass439.19
IUPAC Name3-[3-[(S)-carboxy-(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-methoxyindol-1-yl]propanoic acid
SMILESCOc1ccc2c(c1)c([C@@H](C(=O)O)N1CCN(c3ncccn3)CC1)cn2CCC(=O)O
InChIInChI=1S/C22H25N5O5/c1-32-15-3-4-18-16(13-15)17(14-27(18)8-5-19(28)29)20(21(30)31)25-9-11-26(12-10-25)22-23-6-2-7-24-22/h2-4,6-7,13-14,20H,5,8-12H2,1H3,(H,28,29)(H,30,31)/t20-/m0/s1
InChIKeyQKFKBVIRFPDJFC-FQEVSTJZSA-N
XLogP1.86
TPSA121.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(S)-carboxy-(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-methoxyindol-1-yl]propanoic acid?
The IUPAC name of 3-[3-[(S)-carboxy-(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-methoxyindol-1-yl]propanoic acid (CID 51717574) is 3-[3-[(S)-carboxy-(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-methoxyindol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[(S)-carboxy-(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-methoxyindol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[(S)-carboxy-(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-methoxyindol-1-yl]propanoic acid is COc1ccc2c(c1)c([C@@H](C(=O)O)N1CCN(c3ncccn3)CC1)cn2CCC(=O)O.
What is the InChIKey of 3-[3-[(S)-carboxy-(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-methoxyindol-1-yl]propanoic acid?
The InChIKey is QKFKBVIRFPDJFC-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25N5O5/c1-32-15-3-4-18-16(13-15)17(14-27(18)8-5-19(28)29)20(21(30)31)25-9-11-26(12-10-25)22-23-6-2-7-24-22/h2-4,6-7,13-14,20H,5,8-12H2,1H3,(H,28,29)(H,30,31)/t20-/m0/s1.
What are the key properties of 3-[3-[(S)-carboxy-(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-methoxyindol-1-yl]propanoic acid?
3-[3-[(S)-carboxy-(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-methoxyindol-1-yl]propanoic acid has a molecular weight of 439.47 g/mol, XLogP of 1.86, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(S)-carboxy-(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-methoxyindol-1-yl]propanoic acid is sourced from PubChem (CID 51717574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).