5,6-dichloro-3-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one

C20H24Cl2N2O2 — CID 15132408

IUPAC5,6-dichloro-3-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one
SMILESO=C1CC(C(=O)N2CCCCC2CN2CCCC2)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C20H24Cl2N2O2/c21-17-9-14-15(10-18(17)22)19(25)11-16(14)20(26)24-8-2-1-5-13(24)12-23-6-3-4-7-23/h9-10,13,16H,1-8,11-12H2
InChIKeyLMXYEVSASCWDLG-UHFFFAOYSA-N
MW395.33 g/mol
LogP4.14
Rot. Bonds3

About 5,6-dichloro-3-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one

5,6-dichloro-3-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one (PubChem CID 15132408) has the molecular formula C20H24Cl2N2O2 and a molecular weight of 395.33 g/mol. Its IUPAC name is 5,6-dichloro-3-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5,6-dichloro-3-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one
PubChem CID15132408
Molecular FormulaC20H24Cl2N2O2
Molecular Weight395.33 g/mol
Exact Mass394.12
IUPAC Name5,6-dichloro-3-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one
SMILESO=C1CC(C(=O)N2CCCCC2CN2CCCC2)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C20H24Cl2N2O2/c21-17-9-14-15(10-18(17)22)19(25)11-16(14)20(26)24-8-2-1-5-13(24)12-23-6-3-4-7-23/h9-10,13,16H,1-8,11-12H2
InChIKeyLMXYEVSASCWDLG-UHFFFAOYSA-N
XLogP4.14
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.33
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-3-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one
CID 23726012
3-[1-[(1-butylpyrrolidin-1-ium-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-chloro-2,3-dihydroinden-1-one iodide
CID 76284236
5-chloro-3-[7-fluoro-1-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one iodide
CID 76283716
5-chloro-3-[1-[(1-prop-2-enylpyrrolidin-1-ium-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one bromide
CID 76283972
5-chloro-3-[1-[[1-(cyclopropylmethyl)pyrrolidin-1-ium-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one bromide
CID 127043037
5-chloro-3-[1-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one iodide
CID 76283714
3-[1-[(1-benzylpyrrolidin-1-ium-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-chloro-2,3-dihydroinden-1-one bromide
CID 76283970
5-chloro-3-[1-[[1-[(4-chlorophenyl)methyl]pyrrolidin-1-ium-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one bromide
CID 127043223
5-chloro-3-[1-[[1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one bromide
CID 127043225
5-chloro-3-[1-[(1-ethylpyrrolidin-1-ium-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,3-dihydroinden-1-one iodide
CID 127043227
5,6-Dichloro-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one
CID 15730164
5,6-Dichloro-3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one
CID 15730168

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-3-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one?
The IUPAC name of 5,6-dichloro-3-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one (CID 15132408) is 5,6-dichloro-3-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 5,6-dichloro-3-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 5,6-dichloro-3-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one is O=C1CC(C(=O)N2CCCCC2CN2CCCC2)c2cc(Cl)c(Cl)cc21.
What is the InChIKey of 5,6-dichloro-3-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one?
The InChIKey is LMXYEVSASCWDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N2O2/c21-17-9-14-15(10-18(17)22)19(25)11-16(14)20(26)24-8-2-1-5-13(24)12-23-6-3-4-7-23/h9-10,13,16H,1-8,11-12H2.
What are the key properties of 5,6-dichloro-3-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one?
5,6-dichloro-3-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one has a molecular weight of 395.33 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-3-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 15132408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).