3-[3-[carboxy-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5-methoxyindol-1-yl]propanoic acid

C25H29N3O6 — CID 45494065

IUPAC3-[3-[carboxy-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5-methoxyindol-1-yl]propanoic acid
SMILESCOc1ccc2c(c1)c(C(C(=O)O)N1CCN(c3ccccc3OC)CC1)cn2CCC(=O)O
InChIInChI=1S/C25H29N3O6/c1-33-17-7-8-20-18(15-17)19(16-28(20)10-9-23(29)30)24(25(31)32)27-13-11-26(12-14-27)21-5-3-4-6-22(21)34-2/h3-8,15-16,24H,9-14H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyNUWFTMAZXQHGLY-UHFFFAOYSA-N
MW467.52 g/mol
LogP3.08
Rot. Bonds9

About 3-[3-[carboxy-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5-methoxyindol-1-yl]propanoic acid

3-[3-[carboxy-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5-methoxyindol-1-yl]propanoic acid (PubChem CID 45494065) has the molecular formula C25H29N3O6 and a molecular weight of 467.52 g/mol. Its IUPAC name is 3-[3-[carboxy-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5-methoxyindol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[carboxy-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5-methoxyindol-1-yl]propanoic acid
PubChem CID45494065
Molecular FormulaC25H29N3O6
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC Name3-[3-[carboxy-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5-methoxyindol-1-yl]propanoic acid
SMILESCOc1ccc2c(c1)c(C(C(=O)O)N1CCN(c3ccccc3OC)CC1)cn2CCC(=O)O
InChIInChI=1S/C25H29N3O6/c1-33-17-7-8-20-18(15-17)19(16-28(20)10-9-23(29)30)24(25(31)32)27-13-11-26(12-14-27)21-5-3-4-6-22(21)34-2/h3-8,15-16,24H,9-14H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyNUWFTMAZXQHGLY-UHFFFAOYSA-N
XLogP3.08
TPSA104.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[carboxy-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5-methoxyindol-1-yl]propanoic acid?
The IUPAC name of 3-[3-[carboxy-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5-methoxyindol-1-yl]propanoic acid (CID 45494065) is 3-[3-[carboxy-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5-methoxyindol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[carboxy-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5-methoxyindol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[carboxy-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5-methoxyindol-1-yl]propanoic acid is COc1ccc2c(c1)c(C(C(=O)O)N1CCN(c3ccccc3OC)CC1)cn2CCC(=O)O.
What is the InChIKey of 3-[3-[carboxy-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5-methoxyindol-1-yl]propanoic acid?
The InChIKey is NUWFTMAZXQHGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O6/c1-33-17-7-8-20-18(15-17)19(16-28(20)10-9-23(29)30)24(25(31)32)27-13-11-26(12-14-27)21-5-3-4-6-22(21)34-2/h3-8,15-16,24H,9-14H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 3-[3-[carboxy-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5-methoxyindol-1-yl]propanoic acid?
3-[3-[carboxy-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5-methoxyindol-1-yl]propanoic acid has a molecular weight of 467.52 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[carboxy-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5-methoxyindol-1-yl]propanoic acid is sourced from PubChem (CID 45494065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).