1,3-benzodioxol-5-yl-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone

C21H17ClN2O3 — CID 84558615

IUPAC1,3-benzodioxol-5-yl-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1
InChIInChI=1S/C21H17ClN2O3/c22-15-2-3-18-16(10-15)17(11-23-18)13-5-7-24(8-6-13)21(25)14-1-4-19-20(9-14)27-12-26-19/h1-5,9-11,23H,6-8,12H2
InChIKeyIVGNICCOFRLBDQ-UHFFFAOYSA-N
MW380.83 g/mol
LogP4.48
Rot. Bonds2

About 1,3-benzodioxol-5-yl-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone

1,3-benzodioxol-5-yl-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 84558615) has the molecular formula C21H17ClN2O3 and a molecular weight of 380.83 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID84558615
Molecular FormulaC21H17ClN2O3
Molecular Weight380.83 g/mol
Exact Mass380.09
IUPAC Name1,3-benzodioxol-5-yl-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1
InChIInChI=1S/C21H17ClN2O3/c22-15-2-3-18-16(10-15)17(11-23-18)13-5-7-24(8-6-13)21(25)14-1-4-19-20(9-14)27-12-26-19/h1-5,9-11,23H,6-8,12H2
InChIKeyIVGNICCOFRLBDQ-UHFFFAOYSA-N
XLogP4.48
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-(3-chlorophenyl)methanone
CID 84558810
[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-(3-fluorophenyl)methanone
CID 84559915
(3-bromophenyl)-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 84558955
(5-bromofuran-2-yl)-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 84559004
1-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-(4-methylphenyl)ethanone
CID 113086953
[4-(6-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-(3-fluorophenyl)methanone
CID 113087091
[4-(6-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-(3-methylphenyl)methanone
CID 113087088
[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-(3-fluorophenyl)methanone
CID 113086869
tert-butyl 4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 12072032
1-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-phenoxyethanone
CID 84559832
[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-(3-methylphenyl)methanone
CID 113086866
2-[4-(5-bromo-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-6-chloro-2-methyl-4H-1,4-benzoxazin-3-one
CID 75796345

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 84558615) is 1,3-benzodioxol-5-yl-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone is O=C(c1ccc2c(c1)OCO2)N1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is IVGNICCOFRLBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O3/c22-15-2-3-18-16(10-15)17(11-23-18)13-5-7-24(8-6-13)21(25)14-1-4-19-20(9-14)27-12-26-19/h1-5,9-11,23H,6-8,12H2.
What are the key properties of 1,3-benzodioxol-5-yl-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
1,3-benzodioxol-5-yl-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 380.83 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 84558615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).