tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-[4-(methylsulfonimidoyl)phenyl]piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-[4-(methylsulfonimidoyl)phenyl]piperidin-1-yl]methyl]indole-1-carboxylate;imino-[4-[(2S,4R)-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

C106H140N12O12S4 — CID 157244641

IUPACtert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-[4-(methylsulfonimidoyl)phenyl]piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-[4-(methylsulfonimidoyl)phenyl]piperidin-1-yl]methyl]indole-1-carboxylate;imino-[4-[(2S,4R)-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
SMILES[H]N=[S@@](C)(=O)c1ccc([C@@H]2C[C@H](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)c3c2ccn3C(=O)OC(C)(C)C)cc1.[H]N=[S@](C)(=O)c1ccc([C@@H]2C[C@H](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)c3c2ccn3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/2C29H39N3O4S.2C24H31N3O2S/c2*1-19-12-14-31(25(16-19)21-8-10-22(11-9-21)37(7,30)34)18-24-23-13-15-32(28(33)36-29(3,4)5)27(23)20(2)17-26(24)35-6;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/h2*8-11,13,15,17,19,25,30H,12,14,16,18H2,1-7H3;2*5-9,11,14,16,22,25-26H,10,12-13,15H2,1-4H3/t19-,25+,37+;19-,25+,37-;16-,22+,30+;16-,22+,30-/m1111/s1
InChIKeyAVPODPJEYMBTCL-KUQITAIKSA-N
MW1902.63 g/mol
LogP24.49
Rot. Bonds20

About tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-[4-(methylsulfonimidoyl)phenyl]piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-[4-(methylsulfonimidoyl)phenyl]piperidin-1-yl]methyl]indole-1-carboxylate;imino-[4-[(2S,4R)-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

tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-[4-(methylsulfonimidoyl)phenyl]piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-[4-(methylsulfonimidoyl)phenyl]piperidin-1-yl]methyl]indole-1-carboxylate;imino-[4-[(2S,4R)-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 (PubChem CID 157244641) has the molecular formula C106H140N12O12S4 and a molecular weight of 1902.63 g/mol. Its IUPAC name is tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-[4-(methylsulfonimidoyl)phenyl]piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-[4-(methylsulfonimidoyl)phenyl]piperidin-1-yl]methyl]indole-1-carboxylate;imino-[4-[(2S,4R)-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.

Molecular Properties

Compound Nametert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-[4-(methylsulfonimidoyl)phenyl]piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-[4-(methylsulfonimidoyl)phenyl]piperidin-1-yl]methyl]indole-1-carboxylate;imino-[4-[(2S,4R)-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
PubChem CID157244641
Molecular FormulaC106H140N12O12S4
Molecular Weight1902.63 g/mol
Exact Mass1900.96
IUPAC Nametert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-[4-(methylsulfonimidoyl)phenyl]piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-[4-(methylsulfonimidoyl)phenyl]piperidin-1-yl]methyl]indole-1-carboxylate;imino-[4-[(2S,4R)-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
SMILES[H]N=[S@@](C)(=O)c1ccc([C@@H]2C[C@H](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)c3c2ccn3C(=O)OC(C)(C)C)cc1.[H]N=[S@](C)(=O)c1ccc([C@@H]2C[C@H](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)c3c2ccn3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/2C29H39N3O4S.2C24H31N3O2S/c2*1-19-12-14-31(25(16-19)21-8-10-22(11-9-21)37(7,30)34)18-24-23-13-15-32(28(33)36-29(3,4)5)27(23)20(2)17-26(24)35-6;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/h2*8-11,13,15,17,19,25,30H,12,14,16,18H2,1-7H3;2*5-9,11,14,16,22,25-26H,10,12-13,15H2,1-4H3/t19-,25+,37+;19-,25+,37-;16-,22+,30+;16-,22+,30-/m1111/s1
InChIKeyAVPODPJEYMBTCL-KUQITAIKSA-N
XLogP24.49
TPSA307.60 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001902.63
LogP ≤ 524.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Analyze tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-[4-(methylsulfonimidoyl)phenyl]piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-[4-(methylsulfonimidoyl)phenyl]piperidin-1-yl]methyl]indole-1-carboxylate;imino-[4-[(2S,4R)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-[4-(methylsulfonimidoyl)phenyl]piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-[4-(methylsulfonimidoyl)phenyl]piperidin-1-yl]methyl]indole-1-carboxylate;imino-[4-[(2S,4R)-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?
The IUPAC name of tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-[4-(methylsulfonimidoyl)phenyl]piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-[4-(methylsulfonimidoyl)phenyl]piperidin-1-yl]methyl]indole-1-carboxylate;imino-[4-[(2S,4R)-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 (CID 157244641) is tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-[4-(methylsulfonimidoyl)phenyl]piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-[4-(methylsulfonimidoyl)phenyl]piperidin-1-yl]methyl]indole-1-carboxylate;imino-[4-[(2S,4R)-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.
What is the SMILES notation for tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-[4-(methylsulfonimidoyl)phenyl]piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-[4-(methylsulfonimidoyl)phenyl]piperidin-1-yl]methyl]indole-1-carboxylate;imino-[4-[(2S,4R)-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?
The canonical SMILES for tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-[4-(methylsulfonimidoyl)phenyl]piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-[4-(methylsulfonimidoyl)phenyl]piperidin-1-yl]methyl]indole-1-carboxylate;imino-[4-[(2S,4R)-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 is [H]N=[S@@](C)(=O)c1ccc([C@@H]2C[C@H](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)c3c2ccn3C(=O)OC(C)(C)C)cc1.[H]N=[S@](C)(=O)c1ccc([C@@H]2C[C@H](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)c3c2ccn3C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-[4-(methylsulfonimidoyl)phenyl]piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-[4-(methylsulfonimidoyl)phenyl]piperidin-1-yl]methyl]indole-1-carboxylate;imino-[4-[(2S,4R)-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?
The InChIKey is AVPODPJEYMBTCL-KUQITAIKSA-N. The full InChI is InChI=1S/2C29H39N3O4S.2C24H31N3O2S/c2*1-19-12-14-31(25(16-19)21-8-10-22(11-9-21)37(7,30)34)18-24-23-13-15-32(28(33)36-29(3,4)5)27(23)20(2)17-26(24)35-6;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/h2*8-11,13,15,17,19,25,30H,12,14,16,18H2,1-7H3;2*5-9,11,14,16,22,25-26H,10,12-13,15H2,1-4H3/t19-,25+,37+;19-,25+,37-;16-,22+,30+;16-,22+,30-/m1111/s1.
What are the key properties of tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-[4-(methylsulfonimidoyl)phenyl]piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-[4-(methylsulfonimidoyl)phenyl]piperidin-1-yl]methyl]indole-1-carboxylate;imino-[4-[(2S,4R)-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?
tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-[4-(methylsulfonimidoyl)phenyl]piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-[4-(methylsulfonimidoyl)phenyl]piperidin-1-yl]methyl]indole-1-carboxylate;imino-[4-[(2S,4R)-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 has a molecular weight of 1902.63 g/mol, XLogP of 24.49, 20 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-[4-(methylsulfonimidoyl)phenyl]piperidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 5-methoxy-7-methyl-4-[[(2S,4R)-4-methyl-2-[4-(methylsulfonimidoyl)phenyl]piperidin-1-yl]methyl]indole-1-carboxylate;imino-[4-[(2S,4R)-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 is sourced from PubChem (CID 157244641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).