1-[1-[2-[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]cyclopentane-1-carbaldehyde

C30H36ClN3O — CID 87735048

About 1-[1-[2-[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]cyclopentane-1-carbaldehyde

1-[1-[2-[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]cyclopentane-1-carbaldehyde (PubChem CID 87735048) has the molecular formula C30H36ClN3O and a molecular weight of 490.09 g/mol. Its IUPAC name is 1-[1-[2-[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]cyclopentane-1-carbaldehyde.

Molecular Properties

• Compound Name: 1-[1-[2-[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]cyclopentane-1-carbaldehyde
• PubChem CID: 87735048
• Molecular Formula: C30H36ClN3O
• Molecular Weight: 490.09 g/mol
• Exact Mass: 489.25
• IUPAC Name: 1-[1-[2-[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]cyclopentane-1-carbaldehyde
• SMILES: O=CC1(N2CCc3ccccc3C2CCN2CCC(c3c[nH]c4c(Cl)cccc34)CC2)CCCC1
• InChI: InChI=1S/C30H36ClN3O/c31-27-9-5-8-25-26(20-32-29(25)27)23-10-16-33(17-11-23)18-13-28-24-7-2-1-6-22(24)12-19-34(28)30(21-35)14-3-4-15-30/h1-2,5-9,20-21,23,28,32H,3-4,10-19H2
• InChIKey: ZPQYAAFSCHBLKR-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 39.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.09
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]cyclopentane-1-carbaldehyde?

The IUPAC name of 1-[1-[2-[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]cyclopentane-1-carbaldehyde (CID 87735048) is 1-[1-[2-[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]cyclopentane-1-carbaldehyde.

What is the SMILES notation for 1-[1-[2-[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]cyclopentane-1-carbaldehyde?

The canonical SMILES for 1-[1-[2-[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]cyclopentane-1-carbaldehyde is O=CC1(N2CCc3ccccc3C2CCN2CCC(c3c[nH]c4c(Cl)cccc34)CC2)CCCC1.

What is the InChIKey of 1-[1-[2-[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]cyclopentane-1-carbaldehyde?

The InChIKey is ZPQYAAFSCHBLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O/c31-27-9-5-8-25-26(20-32-29(25)27)23-10-16-33(17-11-23)18-13-28-24-7-2-1-6-22(24)12-19-34(28)30(21-35)14-3-4-15-30/h1-2,5-9,20-21,23,28,32H,3-4,10-19H2.

What are the key properties of 1-[1-[2-[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]cyclopentane-1-carbaldehyde?

1-[1-[2-[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]cyclopentane-1-carbaldehyde has a molecular weight of 490.09 g/mol, XLogP of 6.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]cyclopentane-1-carbaldehyde is sourced from PubChem (CID 87735048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).