4-[4-[2-[7-(3-hydroxybutyl)-1H-indol-3-yl]ethylamino]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol

C29H34N4O2 — CID 70865486

About 4-[4-[2-[7-(3-hydroxybutyl)-1H-indol-3-yl]ethylamino]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol

4-[4-[2-[7-(3-hydroxybutyl)-1H-indol-3-yl]ethylamino]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol (PubChem CID 70865486) has the molecular formula C29H34N4O2 and a molecular weight of 470.62 g/mol. Its IUPAC name is 4-[4-[2-[7-(3-hydroxybutyl)-1H-indol-3-yl]ethylamino]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol.

Molecular Properties

• Compound Name: 4-[4-[2-[7-(3-hydroxybutyl)-1H-indol-3-yl]ethylamino]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
• PubChem CID: 70865486
• Molecular Formula: C29H34N4O2
• Molecular Weight: 470.62 g/mol
• Exact Mass: 470.27
• IUPAC Name: 4-[4-[2-[7-(3-hydroxybutyl)-1H-indol-3-yl]ethylamino]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
• SMILES: Cc1cc(Nc2ccnc3c2CCC3O)ccc1NCCc1c[nH]c2c(CCC(C)O)cccc12
• InChI: InChI=1S/C29H34N4O2/c1-18-16-22(33-26-13-15-31-29-24(26)9-11-27(29)35)8-10-25(18)30-14-12-21-17-32-28-20(7-6-19(2)34)4-3-5-23(21)28/h3-5,8,10,13,15-17,19,27,30,32,34-35H,6-7,9,11-12,14H2,1-2H3,(H,31,33)
• InChIKey: KQJDLSVPYDJWAT-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 93.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.62
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[7-(3-hydroxybutyl)-1H-indol-3-yl]ethylamino]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol?

The IUPAC name of 4-[4-[2-[7-(3-hydroxybutyl)-1H-indol-3-yl]ethylamino]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol (CID 70865486) is 4-[4-[2-[7-(3-hydroxybutyl)-1H-indol-3-yl]ethylamino]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol.

What is the SMILES notation for 4-[4-[2-[7-(3-hydroxybutyl)-1H-indol-3-yl]ethylamino]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol?

The canonical SMILES for 4-[4-[2-[7-(3-hydroxybutyl)-1H-indol-3-yl]ethylamino]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol is Cc1cc(Nc2ccnc3c2CCC3O)ccc1NCCc1c[nH]c2c(CCC(C)O)cccc12.

What is the InChIKey of 4-[4-[2-[7-(3-hydroxybutyl)-1H-indol-3-yl]ethylamino]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol?

The InChIKey is KQJDLSVPYDJWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O2/c1-18-16-22(33-26-13-15-31-29-24(26)9-11-27(29)35)8-10-25(18)30-14-12-21-17-32-28-20(7-6-19(2)34)4-3-5-23(21)28/h3-5,8,10,13,15-17,19,27,30,32,34-35H,6-7,9,11-12,14H2,1-2H3,(H,31,33).

What are the key properties of 4-[4-[2-[7-(3-hydroxybutyl)-1H-indol-3-yl]ethylamino]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol?

4-[4-[2-[7-(3-hydroxybutyl)-1H-indol-3-yl]ethylamino]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol has a molecular weight of 470.62 g/mol, XLogP of 5.56, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[7-(3-hydroxybutyl)-1H-indol-3-yl]ethylamino]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol is sourced from PubChem (CID 70865486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).