3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid

C25H29N3O4 — CID 11454248

IUPAC3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1
InChIInChI=1S/C25H29N3O4/c29-25(30)18-4-6-22-21(15-18)19(17-26-22)3-1-2-8-27-9-11-28(12-10-27)20-5-7-23-24(16-20)32-14-13-31-23/h4-7,15-17,26H,1-3,8-14H2,(H,29,30)
InChIKeyJPOCGVCFCLUQHP-UHFFFAOYSA-N
MW435.52 g/mol
LogP3.78
Rot. Bonds7

About 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid

3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid (PubChem CID 11454248) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
PubChem CID11454248
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1
InChIInChI=1S/C25H29N3O4/c29-25(30)18-4-6-22-21(15-18)19(17-26-22)3-1-2-8-27-9-11-28(12-10-27)20-5-7-23-24(16-20)32-14-13-31-23/h4-7,15-17,26H,1-3,8-14H2,(H,29,30)
InChIKeyJPOCGVCFCLUQHP-UHFFFAOYSA-N
XLogP3.78
TPSA78.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid?
The IUPAC name of 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid (CID 11454248) is 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid.
What is the SMILES notation for 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid?
The canonical SMILES for 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid is O=C(O)c1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1.
What is the InChIKey of 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid?
The InChIKey is JPOCGVCFCLUQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c29-25(30)18-4-6-22-21(15-18)19(17-26-22)3-1-2-8-27-9-11-28(12-10-27)20-5-7-23-24(16-20)32-14-13-31-23/h4-7,15-17,26H,1-3,8-14H2,(H,29,30).
What are the key properties of 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid?
3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid has a molecular weight of 435.52 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid is sourced from PubChem (CID 11454248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).