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

C26H29N3O3 — CID 21469361

IUPAC3-[1-[3-(5-methoxy-1H-indol-3-yl)propyl]piperidin-4-yl]-1H-indole-5-carboxylic acid
SMILESCOc1ccc2[nH]cc(CCCN3CCC(c4c[nH]c5ccc(C(=O)O)cc45)CC3)c2c1
InChIInChI=1S/C26H29N3O3/c1-32-20-5-7-24-21(14-20)19(15-27-24)3-2-10-29-11-8-17(9-12-29)23-16-28-25-6-4-18(26(30)31)13-22(23)25/h4-7,13-17,27-28H,2-3,8-12H2,1H3,(H,30,31)
InChIKeyXPXGDQYUHZDHKS-UHFFFAOYSA-N
MW431.54 g/mol
LogP5.17
Rot. Bonds7

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

3-[1-[3-(5-methoxy-1H-indol-3-yl)propyl]piperidin-4-yl]-1H-indole-5-carboxylic acid (PubChem CID 21469361) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 3-[1-[3-(5-methoxy-1H-indol-3-yl)propyl]piperidin-4-yl]-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-[1-[3-(5-methoxy-1H-indol-3-yl)propyl]piperidin-4-yl]-1H-indole-5-carboxylic acid
PubChem CID21469361
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name3-[1-[3-(5-methoxy-1H-indol-3-yl)propyl]piperidin-4-yl]-1H-indole-5-carboxylic acid
SMILESCOc1ccc2[nH]cc(CCCN3CCC(c4c[nH]c5ccc(C(=O)O)cc45)CC3)c2c1
InChIInChI=1S/C26H29N3O3/c1-32-20-5-7-24-21(14-20)19(15-27-24)3-2-10-29-11-8-17(9-12-29)23-16-28-25-6-4-18(26(30)31)13-22(23)25/h4-7,13-17,27-28H,2-3,8-12H2,1H3,(H,30,31)
InChIKeyXPXGDQYUHZDHKS-UHFFFAOYSA-N
XLogP5.17
TPSA81.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.54
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(5-methoxy-1H-indol-3-yl)propyl]piperidin-4-yl]-1H-indole-5-carboxylic acid?
The IUPAC name of 3-[1-[3-(5-methoxy-1H-indol-3-yl)propyl]piperidin-4-yl]-1H-indole-5-carboxylic acid (CID 21469361) is 3-[1-[3-(5-methoxy-1H-indol-3-yl)propyl]piperidin-4-yl]-1H-indole-5-carboxylic acid.
What is the SMILES notation for 3-[1-[3-(5-methoxy-1H-indol-3-yl)propyl]piperidin-4-yl]-1H-indole-5-carboxylic acid?
The canonical SMILES for 3-[1-[3-(5-methoxy-1H-indol-3-yl)propyl]piperidin-4-yl]-1H-indole-5-carboxylic acid is COc1ccc2[nH]cc(CCCN3CCC(c4c[nH]c5ccc(C(=O)O)cc45)CC3)c2c1.
What is the InChIKey of 3-[1-[3-(5-methoxy-1H-indol-3-yl)propyl]piperidin-4-yl]-1H-indole-5-carboxylic acid?
The InChIKey is XPXGDQYUHZDHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-32-20-5-7-24-21(14-20)19(15-27-24)3-2-10-29-11-8-17(9-12-29)23-16-28-25-6-4-18(26(30)31)13-22(23)25/h4-7,13-17,27-28H,2-3,8-12H2,1H3,(H,30,31).
What are the key properties of 3-[1-[3-(5-methoxy-1H-indol-3-yl)propyl]piperidin-4-yl]-1H-indole-5-carboxylic acid?
3-[1-[3-(5-methoxy-1H-indol-3-yl)propyl]piperidin-4-yl]-1H-indole-5-carboxylic acid has a molecular weight of 431.54 g/mol, XLogP of 5.17, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(5-methoxy-1H-indol-3-yl)propyl]piperidin-4-yl]-1H-indole-5-carboxylic acid is sourced from PubChem (CID 21469361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).