3-(1-methylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrole-2,5-dione;hydrate;hydrochloride

C32H32ClN5O3 — CID 86278309

About 3-(1-methylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrole-2,5-dione;hydrate;hydrochloride

3-(1-methylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrole-2,5-dione;hydrate;hydrochloride (PubChem CID 86278309) has the molecular formula C32H32ClN5O3 and a molecular weight of 570.09 g/mol. Its IUPAC name is 3-(1-methylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrole-2,5-dione;hydrate;hydrochloride.

Molecular Properties

• Compound Name: 3-(1-methylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrole-2,5-dione;hydrate;hydrochloride
• PubChem CID: 86278309
• Molecular Formula: C32H32ClN5O3
• Molecular Weight: 570.09 g/mol
• Exact Mass: 569.22
• IUPAC Name: 3-(1-methylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrole-2,5-dione;hydrate;hydrochloride
• SMILES: Cl.Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21.O
• InChI: InChI=1S/C32H29N5O2.ClH.H2O/c1-35-19-25(23-9-2-4-11-27(23)35)29-30(32(39)34-31(29)38)26-20-37(28-12-5-3-10-24(26)28)22-13-16-36(17-14-22)18-21-8-6-7-15-33-21;;/h2-12,15,19-20,22H,13-14,16-18H2,1H3,(H,34,38,39);1H;1H2
• InChIKey: NCSOZDYVYDZHMT-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 103.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.09
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrole-2,5-dione;hydrate;hydrochloride?

The IUPAC name of 3-(1-methylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrole-2,5-dione;hydrate;hydrochloride (CID 86278309) is 3-(1-methylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrole-2,5-dione;hydrate;hydrochloride.

What is the SMILES notation for 3-(1-methylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrole-2,5-dione;hydrate;hydrochloride?

The canonical SMILES for 3-(1-methylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrole-2,5-dione;hydrate;hydrochloride is Cl.Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21.O.

What is the InChIKey of 3-(1-methylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrole-2,5-dione;hydrate;hydrochloride?

The InChIKey is NCSOZDYVYDZHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O2.ClH.H2O/c1-35-19-25(23-9-2-4-11-27(23)35)29-30(32(39)34-31(29)38)26-20-37(28-12-5-3-10-24(26)28)22-13-16-36(17-14-22)18-21-8-6-7-15-33-21;;/h2-12,15,19-20,22H,13-14,16-18H2,1H3,(H,34,38,39);1H;1H2.

What are the key properties of 3-(1-methylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrole-2,5-dione;hydrate;hydrochloride?

3-(1-methylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrole-2,5-dione;hydrate;hydrochloride has a molecular weight of 570.09 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-methylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrole-2,5-dione;hydrate;hydrochloride is sourced from PubChem (CID 86278309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).