3-[3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-carboxymethyl]-5-methoxyindol-1-yl]propanoic acid

C25H26N4O5S — CID 45494742

IUPAC3-[3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-carboxymethyl]-5-methoxyindol-1-yl]propanoic acid
SMILESCOc1ccc2c(c1)c(C(C(=O)O)N1CCN(c3nsc4ccccc34)CC1)cn2CCC(=O)O
InChIInChI=1S/C25H26N4O5S/c1-34-16-6-7-20-18(14-16)19(15-29(20)9-8-22(30)31)23(25(32)33)27-10-12-28(13-11-27)24-17-4-2-3-5-21(17)35-26-24/h2-7,14-15,23H,8-13H2,1H3,(H,30,31)(H,32,33)
InChIKeyMPTRHDNNUOVVHB-UHFFFAOYSA-N
MW494.57 g/mol
LogP3.68
Rot. Bonds8

About 3-[3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-carboxymethyl]-5-methoxyindol-1-yl]propanoic acid

3-[3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-carboxymethyl]-5-methoxyindol-1-yl]propanoic acid (PubChem CID 45494742) has the molecular formula C25H26N4O5S and a molecular weight of 494.57 g/mol. Its IUPAC name is 3-[3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-carboxymethyl]-5-methoxyindol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-carboxymethyl]-5-methoxyindol-1-yl]propanoic acid
PubChem CID45494742
Molecular FormulaC25H26N4O5S
Molecular Weight494.57 g/mol
Exact Mass494.16
IUPAC Name3-[3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-carboxymethyl]-5-methoxyindol-1-yl]propanoic acid
SMILESCOc1ccc2c(c1)c(C(C(=O)O)N1CCN(c3nsc4ccccc34)CC1)cn2CCC(=O)O
InChIInChI=1S/C25H26N4O5S/c1-34-16-6-7-20-18(14-16)19(15-29(20)9-8-22(30)31)23(25(32)33)27-10-12-28(13-11-27)24-17-4-2-3-5-21(17)35-26-24/h2-7,14-15,23H,8-13H2,1H3,(H,30,31)(H,32,33)
InChIKeyMPTRHDNNUOVVHB-UHFFFAOYSA-N
XLogP3.68
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-carboxymethyl]-5-methoxyindol-1-yl]propanoic acid?
The IUPAC name of 3-[3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-carboxymethyl]-5-methoxyindol-1-yl]propanoic acid (CID 45494742) is 3-[3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-carboxymethyl]-5-methoxyindol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-carboxymethyl]-5-methoxyindol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-carboxymethyl]-5-methoxyindol-1-yl]propanoic acid is COc1ccc2c(c1)c(C(C(=O)O)N1CCN(c3nsc4ccccc34)CC1)cn2CCC(=O)O.
What is the InChIKey of 3-[3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-carboxymethyl]-5-methoxyindol-1-yl]propanoic acid?
The InChIKey is MPTRHDNNUOVVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5S/c1-34-16-6-7-20-18(14-16)19(15-29(20)9-8-22(30)31)23(25(32)33)27-10-12-28(13-11-27)24-17-4-2-3-5-21(17)35-26-24/h2-7,14-15,23H,8-13H2,1H3,(H,30,31)(H,32,33).
What are the key properties of 3-[3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-carboxymethyl]-5-methoxyindol-1-yl]propanoic acid?
3-[3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-carboxymethyl]-5-methoxyindol-1-yl]propanoic acid has a molecular weight of 494.57 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-carboxymethyl]-5-methoxyindol-1-yl]propanoic acid is sourced from PubChem (CID 45494742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).