3-[3-[4-(1H-indole-5-carbonyloxy)piperidin-1-yl]propyl]-1H-indole-5-carboxylic acid

C26H27N3O4 — CID 67713583

IUPAC3-[3-[4-(1H-indole-5-carbonyloxy)piperidin-1-yl]propyl]-1H-indole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]cc(CCCN3CCC(OC(=O)c4ccc5[nH]ccc5c4)CC3)c2c1
InChIInChI=1S/C26H27N3O4/c30-25(31)18-3-6-24-22(15-18)20(16-28-24)2-1-11-29-12-8-21(9-13-29)33-26(32)19-4-5-23-17(14-19)7-10-27-23/h3-7,10,14-16,21,27-28H,1-2,8-9,11-13H2,(H,30,31)
InChIKeyPLVFPSCWPKCTJV-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.60
Rot. Bonds7

About 3-[3-[4-(1H-indole-5-carbonyloxy)piperidin-1-yl]propyl]-1H-indole-5-carboxylic acid

3-[3-[4-(1H-indole-5-carbonyloxy)piperidin-1-yl]propyl]-1H-indole-5-carboxylic acid (PubChem CID 67713583) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 3-[3-[4-(1H-indole-5-carbonyloxy)piperidin-1-yl]propyl]-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-[3-[4-(1H-indole-5-carbonyloxy)piperidin-1-yl]propyl]-1H-indole-5-carboxylic acid
PubChem CID67713583
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name3-[3-[4-(1H-indole-5-carbonyloxy)piperidin-1-yl]propyl]-1H-indole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]cc(CCCN3CCC(OC(=O)c4ccc5[nH]ccc5c4)CC3)c2c1
InChIInChI=1S/C26H27N3O4/c30-25(31)18-3-6-24-22(15-18)20(16-28-24)2-1-11-29-12-8-21(9-13-29)33-26(32)19-4-5-23-17(14-19)7-10-27-23/h3-7,10,14-16,21,27-28H,1-2,8-9,11-13H2,(H,30,31)
InChIKeyPLVFPSCWPKCTJV-UHFFFAOYSA-N
XLogP4.60
TPSA98.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(1H-indole-5-carbonyloxy)piperidin-1-yl]propyl]-1H-indole-5-carboxylic acid?
The IUPAC name of 3-[3-[4-(1H-indole-5-carbonyloxy)piperidin-1-yl]propyl]-1H-indole-5-carboxylic acid (CID 67713583) is 3-[3-[4-(1H-indole-5-carbonyloxy)piperidin-1-yl]propyl]-1H-indole-5-carboxylic acid.
What is the SMILES notation for 3-[3-[4-(1H-indole-5-carbonyloxy)piperidin-1-yl]propyl]-1H-indole-5-carboxylic acid?
The canonical SMILES for 3-[3-[4-(1H-indole-5-carbonyloxy)piperidin-1-yl]propyl]-1H-indole-5-carboxylic acid is O=C(O)c1ccc2[nH]cc(CCCN3CCC(OC(=O)c4ccc5[nH]ccc5c4)CC3)c2c1.
What is the InChIKey of 3-[3-[4-(1H-indole-5-carbonyloxy)piperidin-1-yl]propyl]-1H-indole-5-carboxylic acid?
The InChIKey is PLVFPSCWPKCTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c30-25(31)18-3-6-24-22(15-18)20(16-28-24)2-1-11-29-12-8-21(9-13-29)33-26(32)19-4-5-23-17(14-19)7-10-27-23/h3-7,10,14-16,21,27-28H,1-2,8-9,11-13H2,(H,30,31).
What are the key properties of 3-[3-[4-(1H-indole-5-carbonyloxy)piperidin-1-yl]propyl]-1H-indole-5-carboxylic acid?
3-[3-[4-(1H-indole-5-carbonyloxy)piperidin-1-yl]propyl]-1H-indole-5-carboxylic acid has a molecular weight of 445.52 g/mol, XLogP of 4.60, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(1H-indole-5-carbonyloxy)piperidin-1-yl]propyl]-1H-indole-5-carboxylic acid is sourced from PubChem (CID 67713583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).