6-[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)hexan-1-one

C28H34ClN3O — CID 22484021

IUPAC6-[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)hexan-1-one
SMILESO=C(CCCCCN1CCC(c2c[nH]c3c(Cl)cccc23)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C28H34ClN3O/c29-26-10-6-9-24-25(19-30-28(24)26)22-12-16-31(17-13-22)15-5-1-2-11-27(33)32-18-14-21-7-3-4-8-23(21)20-32/h3-4,6-10,19,22,30H,1-2,5,11-18,20H2
InChIKeyIQYUCUOHMQQYTE-UHFFFAOYSA-N
MW464.05 g/mol
LogP6.15
Rot. Bonds7

About 6-[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)hexan-1-one

6-[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)hexan-1-one (PubChem CID 22484021) has the molecular formula C28H34ClN3O and a molecular weight of 464.05 g/mol. Its IUPAC name is 6-[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)hexan-1-one.

Molecular Properties

Compound Name6-[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)hexan-1-one
PubChem CID22484021
Molecular FormulaC28H34ClN3O
Molecular Weight464.05 g/mol
Exact Mass463.24
IUPAC Name6-[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)hexan-1-one
SMILESO=C(CCCCCN1CCC(c2c[nH]c3c(Cl)cccc23)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C28H34ClN3O/c29-26-10-6-9-24-25(19-30-28(24)26)22-12-16-31(17-13-22)15-5-1-2-11-27(33)32-18-14-21-7-3-4-8-23(21)20-32/h3-4,6-10,19,22,30H,1-2,5,11-18,20H2
InChIKeyIQYUCUOHMQQYTE-UHFFFAOYSA-N
XLogP6.15
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.05
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)hexan-1-one?
The IUPAC name of 6-[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)hexan-1-one (CID 22484021) is 6-[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)hexan-1-one.
What is the SMILES notation for 6-[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)hexan-1-one?
The canonical SMILES for 6-[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)hexan-1-one is O=C(CCCCCN1CCC(c2c[nH]c3c(Cl)cccc23)CC1)N1CCc2ccccc2C1.
What is the InChIKey of 6-[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)hexan-1-one?
The InChIKey is IQYUCUOHMQQYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN3O/c29-26-10-6-9-24-25(19-30-28(24)26)22-12-16-31(17-13-22)15-5-1-2-11-27(33)32-18-14-21-7-3-4-8-23(21)20-32/h3-4,6-10,19,22,30H,1-2,5,11-18,20H2.
What are the key properties of 6-[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)hexan-1-one?
6-[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)hexan-1-one has a molecular weight of 464.05 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)hexan-1-one is sourced from PubChem (CID 22484021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).