N-hydroxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzamide;imino-[4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane;imino-[4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane;methane;[4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]phosphonic acid

C99H136N11O11PS2 — CID 157435095

IUPACN-hydroxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzamide;imino-[4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane;imino-[4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane;methane;[4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]phosphonic acid
SMILESC.C.C.C.COc1cc(C)c2[nH]ccc2c1CN1CCC(C)CC1c1ccc(C(=O)NO)cc1.COc1cc(C)c2[nH]ccc2c1CN1CCC(C)CC1c1ccc(P(=O)(O)O)cc1.[H]N=S(C)(=O)c1ccc(C2CC(C)CCN2Cc2c(OC)cc(C)c3[nH]ccc23)cc1.[H]N=S(C)(=O)c1ccc([C@@H]2C[C@H](C)CCN2Cc2c(OC)cc(C)c3[nH]ccc23)cc1
InChIInChI=1S/C24H29N3O3.2C24H31N3O2S.C23H29N2O4P.4CH4/c1-15-9-11-27(21(12-15)17-4-6-18(7-5-17)24(28)26-29)14-20-19-8-10-25-23(19)16(2)13-22(20)30-3;2*1-16-10-12-27(22(13-16)18-5-7-19(8-6-18)30(4,25)28)15-21-20-9-11-26-24(20)17(2)14-23(21)29-3;1-15-9-11-25(21(12-15)17-4-6-18(7-5-17)30(26,27)28)14-20-19-8-10-24-23(19)16(2)13-22(20)29-3;;;;/h4-8,10,13,15,21,25,29H,9,11-12,14H2,1-3H3,(H,26,28);2*5-9,11,14,16,22,25-26H,10,12-13,15H2,1-4H3;4-8,10,13,15,21,24H,9,11-12,14H2,1-3H3,(H2,26,27,28);4*1H4/t;16-,22+,30?;;;;;;/m.1....../s1
InChIKeyBQZSSCCFARBKAC-SFFYLTICSA-N
MW1751.35 g/mol
LogP22.37
Rot. Bonds20

About N-hydroxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzamide;imino-[4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane;imino-[4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane;methane;[4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]phosphonic acid

N-hydroxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzamide;imino-[4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane;imino-[4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane;methane;[4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]phosphonic acid (PubChem CID 157435095) has the molecular formula C99H136N11O11PS2 and a molecular weight of 1751.35 g/mol. Its IUPAC name is N-hydroxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzamide;imino-[4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane;imino-[4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane;methane;[4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]phosphonic acid.

Molecular Properties

Compound NameN-hydroxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzamide;imino-[4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane;imino-[4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane;methane;[4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]phosphonic acid
PubChem CID157435095
Molecular FormulaC99H136N11O11PS2
Molecular Weight1751.35 g/mol
Exact Mass1749.96
IUPAC NameN-hydroxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzamide;imino-[4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane;imino-[4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane;methane;[4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]phosphonic acid
SMILESC.C.C.C.COc1cc(C)c2[nH]ccc2c1CN1CCC(C)CC1c1ccc(C(=O)NO)cc1.COc1cc(C)c2[nH]ccc2c1CN1CCC(C)CC1c1ccc(P(=O)(O)O)cc1.[H]N=S(C)(=O)c1ccc(C2CC(C)CCN2Cc2c(OC)cc(C)c3[nH]ccc23)cc1.[H]N=S(C)(=O)c1ccc([C@@H]2C[C@H](C)CCN2Cc2c(OC)cc(C)c3[nH]ccc23)cc1
InChIInChI=1S/C24H29N3O3.2C24H31N3O2S.C23H29N2O4P.4CH4/c1-15-9-11-27(21(12-15)17-4-6-18(7-5-17)24(28)26-29)14-20-19-8-10-25-23(19)16(2)13-22(20)30-3;2*1-16-10-12-27(22(13-16)18-5-7-19(8-6-18)30(4,25)28)15-21-20-9-11-26-24(20)17(2)14-23(21)29-3;1-15-9-11-25(21(12-15)17-4-6-18(7-5-17)30(26,27)28)14-20-19-8-10-24-23(19)16(2)13-22(20)29-3;;;;/h4-8,10,13,15,21,25,29H,9,11-12,14H2,1-3H3,(H,26,28);2*5-9,11,14,16,22,25-26H,10,12-13,15H2,1-4H3;4-8,10,13,15,21,24H,9,11-12,14H2,1-3H3,(H2,26,27,28);4*1H4/t;16-,22+,30?;;;;;;/m.1....../s1
InChIKeyBQZSSCCFARBKAC-SFFYLTICSA-N
XLogP22.37
TPSA301.74 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001751.35
LogP ≤ 522.37
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzamide;imino-[4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane;imino-[4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane;methane;[4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]phosphonic acid?
The IUPAC name of N-hydroxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzamide;imino-[4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane;imino-[4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane;methane;[4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]phosphonic acid (CID 157435095) is N-hydroxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzamide;imino-[4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane;imino-[4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane;methane;[4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]phosphonic acid.
What is the SMILES notation for N-hydroxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzamide;imino-[4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane;imino-[4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane;methane;[4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]phosphonic acid?
The canonical SMILES for N-hydroxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzamide;imino-[4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane;imino-[4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane;methane;[4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]phosphonic acid is C.C.C.C.COc1cc(C)c2[nH]ccc2c1CN1CCC(C)CC1c1ccc(C(=O)NO)cc1.COc1cc(C)c2[nH]ccc2c1CN1CCC(C)CC1c1ccc(P(=O)(O)O)cc1.[H]N=S(C)(=O)c1ccc(C2CC(C)CCN2Cc2c(OC)cc(C)c3[nH]ccc23)cc1.[H]N=S(C)(=O)c1ccc([C@@H]2C[C@H](C)CCN2Cc2c(OC)cc(C)c3[nH]ccc23)cc1.
What is the InChIKey of N-hydroxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzamide;imino-[4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane;imino-[4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane;methane;[4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]phosphonic acid?
The InChIKey is BQZSSCCFARBKAC-SFFYLTICSA-N. The full InChI is InChI=1S/C24H29N3O3.2C24H31N3O2S.C23H29N2O4P.4CH4/c1-15-9-11-27(21(12-15)17-4-6-18(7-5-17)24(28)26-29)14-20-19-8-10-25-23(19)16(2)13-22(20)30-3;2*1-16-10-12-27(22(13-16)18-5-7-19(8-6-18)30(4,25)28)15-21-20-9-11-26-24(20)17(2)14-23(21)29-3;1-15-9-11-25(21(12-15)17-4-6-18(7-5-17)30(26,27)28)14-20-19-8-10-24-23(19)16(2)13-22(20)29-3;;;;/h4-8,10,13,15,21,25,29H,9,11-12,14H2,1-3H3,(H,26,28);2*5-9,11,14,16,22,25-26H,10,12-13,15H2,1-4H3;4-8,10,13,15,21,24H,9,11-12,14H2,1-3H3,(H2,26,27,28);4*1H4/t;16-,22+,30?;;;;;;/m.1....../s1.
What are the key properties of N-hydroxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzamide;imino-[4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane;imino-[4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane;methane;[4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]phosphonic acid?
N-hydroxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzamide;imino-[4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane;imino-[4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane;methane;[4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]phosphonic acid has a molecular weight of 1751.35 g/mol, XLogP of 22.37, 20 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzamide;imino-[4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane;imino-[4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]-methyl-oxo-λ6-sulfane;methane;[4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]phosphonic acid is sourced from PubChem (CID 157435095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).