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

IUPAC1-[1-[2-[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]cyclopentane-1-carbaldehyde
SMILESO=CC1(N2CCc3ccccc3C2CCN2CCC(c3c[nH]c4c(Cl)cccc34)CC2)CCCC1
InChIInChI=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
InChIKeyZPQYAAFSCHBLKR-UHFFFAOYSA-N
MW490.09 g/mol
LogP6.50
Rot. Bonds6

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 Name1-[1-[2-[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]cyclopentane-1-carbaldehyde
PubChem CID87735048
Molecular FormulaC30H36ClN3O
Molecular Weight490.09 g/mol
Exact Mass489.25
IUPAC Name1-[1-[2-[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]cyclopentane-1-carbaldehyde
SMILESO=CC1(N2CCc3ccccc3C2CCN2CCC(c3c[nH]c4c(Cl)cccc34)CC2)CCCC1
InChIInChI=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
InChIKeyZPQYAAFSCHBLKR-UHFFFAOYSA-N
XLogP6.50
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.09
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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).