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

C20H24Cl2N2O2 — CID 11741374

IUPAC(3S)-5,6-dichloro-3-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one
SMILESO=C1C[C@H](C(=O)N2CCCC[C@H]2CN2CCCC2)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/t13-,16-/m0/s1
InChIKeyLMXYEVSASCWDLG-BBRMVZONSA-N
MW395.33 g/mol
LogP4.14
Rot. Bonds3

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

(3S)-5,6-dichloro-3-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one (PubChem CID 11741374) has the molecular formula C20H24Cl2N2O2 and a molecular weight of 395.33 g/mol. Its IUPAC name is (3S)-5,6-dichloro-3-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name(3S)-5,6-dichloro-3-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one
PubChem CID11741374
Molecular FormulaC20H24Cl2N2O2
Molecular Weight395.33 g/mol
Exact Mass394.12
IUPAC Name(3S)-5,6-dichloro-3-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one
SMILESO=C1C[C@H](C(=O)N2CCCC[C@H]2CN2CCCC2)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/t13-,16-/m0/s1
InChIKeyLMXYEVSASCWDLG-BBRMVZONSA-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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Frequently Asked Questions

What is the IUPAC name of (3S)-5,6-dichloro-3-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one?
The IUPAC name of (3S)-5,6-dichloro-3-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one (CID 11741374) is (3S)-5,6-dichloro-3-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for (3S)-5,6-dichloro-3-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one?
The canonical SMILES for (3S)-5,6-dichloro-3-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one is O=C1C[C@H](C(=O)N2CCCC[C@H]2CN2CCCC2)c2cc(Cl)c(Cl)cc21.
What is the InChIKey of (3S)-5,6-dichloro-3-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one?
The InChIKey is LMXYEVSASCWDLG-BBRMVZONSA-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/t13-,16-/m0/s1.
What are the key properties of (3S)-5,6-dichloro-3-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one?
(3S)-5,6-dichloro-3-[(2S)-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 (3S)-5,6-dichloro-3-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 11741374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).