(2S)-2-benzamido-3-[5-(4-piperazin-1-ylbutoxy)-1H-indol-3-yl]propanoic acid

C26H32N4O4 — CID 122192338

IUPAC(2S)-2-benzamido-3-[5-(4-piperazin-1-ylbutoxy)-1H-indol-3-yl]propanoic acid
SMILESO=C(N[C@@H](Cc1c[nH]c2ccc(OCCCCN3CCNCC3)cc12)C(=O)O)c1ccccc1
InChIInChI=1S/C26H32N4O4/c31-25(19-6-2-1-3-7-19)29-24(26(32)33)16-20-18-28-23-9-8-21(17-22(20)23)34-15-5-4-12-30-13-10-27-11-14-30/h1-3,6-9,17-18,24,27-28H,4-5,10-16H2,(H,29,31)(H,32,33)/t24-/m0/s1
InChIKeyIVNKDYAMWYOWDM-DEOSSOPVSA-N
MW464.57 g/mol
LogP2.66
Rot. Bonds11

About (2S)-2-benzamido-3-[5-(4-piperazin-1-ylbutoxy)-1H-indol-3-yl]propanoic acid

(2S)-2-benzamido-3-[5-(4-piperazin-1-ylbutoxy)-1H-indol-3-yl]propanoic acid (PubChem CID 122192338) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is (2S)-2-benzamido-3-[5-(4-piperazin-1-ylbutoxy)-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-benzamido-3-[5-(4-piperazin-1-ylbutoxy)-1H-indol-3-yl]propanoic acid
PubChem CID122192338
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC Name(2S)-2-benzamido-3-[5-(4-piperazin-1-ylbutoxy)-1H-indol-3-yl]propanoic acid
SMILESO=C(N[C@@H](Cc1c[nH]c2ccc(OCCCCN3CCNCC3)cc12)C(=O)O)c1ccccc1
InChIInChI=1S/C26H32N4O4/c31-25(19-6-2-1-3-7-19)29-24(26(32)33)16-20-18-28-23-9-8-21(17-22(20)23)34-15-5-4-12-30-13-10-27-11-14-30/h1-3,6-9,17-18,24,27-28H,4-5,10-16H2,(H,29,31)(H,32,33)/t24-/m0/s1
InChIKeyIVNKDYAMWYOWDM-DEOSSOPVSA-N
XLogP2.66
TPSA106.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzamido-3-[5-(4-piperazin-1-ylbutoxy)-1H-indol-3-yl]propanoic acid?
The IUPAC name of (2S)-2-benzamido-3-[5-(4-piperazin-1-ylbutoxy)-1H-indol-3-yl]propanoic acid (CID 122192338) is (2S)-2-benzamido-3-[5-(4-piperazin-1-ylbutoxy)-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-benzamido-3-[5-(4-piperazin-1-ylbutoxy)-1H-indol-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-benzamido-3-[5-(4-piperazin-1-ylbutoxy)-1H-indol-3-yl]propanoic acid is O=C(N[C@@H](Cc1c[nH]c2ccc(OCCCCN3CCNCC3)cc12)C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-benzamido-3-[5-(4-piperazin-1-ylbutoxy)-1H-indol-3-yl]propanoic acid?
The InChIKey is IVNKDYAMWYOWDM-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H32N4O4/c31-25(19-6-2-1-3-7-19)29-24(26(32)33)16-20-18-28-23-9-8-21(17-22(20)23)34-15-5-4-12-30-13-10-27-11-14-30/h1-3,6-9,17-18,24,27-28H,4-5,10-16H2,(H,29,31)(H,32,33)/t24-/m0/s1.
What are the key properties of (2S)-2-benzamido-3-[5-(4-piperazin-1-ylbutoxy)-1H-indol-3-yl]propanoic acid?
(2S)-2-benzamido-3-[5-(4-piperazin-1-ylbutoxy)-1H-indol-3-yl]propanoic acid has a molecular weight of 464.57 g/mol, XLogP of 2.66, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzamido-3-[5-(4-piperazin-1-ylbutoxy)-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 122192338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).