6-methoxy-1,3,3-trimethyl-5-[[3-[(2S)-piperidin-2-yl]anilino]methyl]indol-2-one;dihydrochloride

C24H33Cl2N3O2 — CID 70139462

IUPAC6-methoxy-1,3,3-trimethyl-5-[[3-[(2S)-piperidin-2-yl]anilino]methyl]indol-2-one;dihydrochloride
SMILESCOc1cc2c(cc1CNc1cccc([C@@H]3CCCCN3)c1)C(C)(C)C(=O)N2C.Cl.Cl
InChIInChI=1S/C24H31N3O2.2ClH/c1-24(2)19-13-17(22(29-4)14-21(19)27(3)23(24)28)15-26-18-9-7-8-16(12-18)20-10-5-6-11-25-20;;/h7-9,12-14,20,25-26H,5-6,10-11,15H2,1-4H3;2*1H/t20-;;/m0../s1
InChIKeySGKHDMFVXYPNPK-FJSYBICCSA-N
MW466.45 g/mol
LogP5.22
Rot. Bonds5

About 6-methoxy-1,3,3-trimethyl-5-[[3-[(2S)-piperidin-2-yl]anilino]methyl]indol-2-one;dihydrochloride

6-methoxy-1,3,3-trimethyl-5-[[3-[(2S)-piperidin-2-yl]anilino]methyl]indol-2-one;dihydrochloride (PubChem CID 70139462) has the molecular formula C24H33Cl2N3O2 and a molecular weight of 466.45 g/mol. Its IUPAC name is 6-methoxy-1,3,3-trimethyl-5-[[3-[(2S)-piperidin-2-yl]anilino]methyl]indol-2-one;dihydrochloride.

Molecular Properties

Compound Name6-methoxy-1,3,3-trimethyl-5-[[3-[(2S)-piperidin-2-yl]anilino]methyl]indol-2-one;dihydrochloride
PubChem CID70139462
Molecular FormulaC24H33Cl2N3O2
Molecular Weight466.45 g/mol
Exact Mass465.19
IUPAC Name6-methoxy-1,3,3-trimethyl-5-[[3-[(2S)-piperidin-2-yl]anilino]methyl]indol-2-one;dihydrochloride
SMILESCOc1cc2c(cc1CNc1cccc([C@@H]3CCCCN3)c1)C(C)(C)C(=O)N2C.Cl.Cl
InChIInChI=1S/C24H31N3O2.2ClH/c1-24(2)19-13-17(22(29-4)14-21(19)27(3)23(24)28)15-26-18-9-7-8-16(12-18)20-10-5-6-11-25-20;;/h7-9,12-14,20,25-26H,5-6,10-11,15H2,1-4H3;2*1H/t20-;;/m0../s1
InChIKeySGKHDMFVXYPNPK-FJSYBICCSA-N
XLogP5.22
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.45
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1,3,3-trimethyl-5-[[3-[(2S)-piperidin-2-yl]anilino]methyl]indol-2-one;dihydrochloride?
The IUPAC name of 6-methoxy-1,3,3-trimethyl-5-[[3-[(2S)-piperidin-2-yl]anilino]methyl]indol-2-one;dihydrochloride (CID 70139462) is 6-methoxy-1,3,3-trimethyl-5-[[3-[(2S)-piperidin-2-yl]anilino]methyl]indol-2-one;dihydrochloride.
What is the SMILES notation for 6-methoxy-1,3,3-trimethyl-5-[[3-[(2S)-piperidin-2-yl]anilino]methyl]indol-2-one;dihydrochloride?
The canonical SMILES for 6-methoxy-1,3,3-trimethyl-5-[[3-[(2S)-piperidin-2-yl]anilino]methyl]indol-2-one;dihydrochloride is COc1cc2c(cc1CNc1cccc([C@@H]3CCCCN3)c1)C(C)(C)C(=O)N2C.Cl.Cl.
What is the InChIKey of 6-methoxy-1,3,3-trimethyl-5-[[3-[(2S)-piperidin-2-yl]anilino]methyl]indol-2-one;dihydrochloride?
The InChIKey is SGKHDMFVXYPNPK-FJSYBICCSA-N. The full InChI is InChI=1S/C24H31N3O2.2ClH/c1-24(2)19-13-17(22(29-4)14-21(19)27(3)23(24)28)15-26-18-9-7-8-16(12-18)20-10-5-6-11-25-20;;/h7-9,12-14,20,25-26H,5-6,10-11,15H2,1-4H3;2*1H/t20-;;/m0../s1.
What are the key properties of 6-methoxy-1,3,3-trimethyl-5-[[3-[(2S)-piperidin-2-yl]anilino]methyl]indol-2-one;dihydrochloride?
6-methoxy-1,3,3-trimethyl-5-[[3-[(2S)-piperidin-2-yl]anilino]methyl]indol-2-one;dihydrochloride has a molecular weight of 466.45 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1,3,3-trimethyl-5-[[3-[(2S)-piperidin-2-yl]anilino]methyl]indol-2-one;dihydrochloride is sourced from PubChem (CID 70139462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).