1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-N-propan-2-yl-2H-indole-6-sulfonamide

C22H36N4O4S — CID 90232307

IUPAC1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-N-propan-2-yl-2H-indole-6-sulfonamide
SMILESCOC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2ccc(S(=O)(=O)NC(C)C)cc21
InChIInChI=1S/C22H36N4O4S/c1-15(2)24-31(28,29)18-7-8-19-20(9-18)26(14-22(19,4)5)21(27)12-25-11-16(3)23-10-17(25)13-30-6/h7-9,15-17,23-24H,10-14H2,1-6H3/t16-,17-/m1/s1
InChIKeyLUGRFLHMNYMZEF-IAGOWNOFSA-N
MW452.62 g/mol
LogP1.31
Rot. Bonds7

About 1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-N-propan-2-yl-2H-indole-6-sulfonamide

1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-N-propan-2-yl-2H-indole-6-sulfonamide (PubChem CID 90232307) has the molecular formula C22H36N4O4S and a molecular weight of 452.62 g/mol. Its IUPAC name is 1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-N-propan-2-yl-2H-indole-6-sulfonamide.

Molecular Properties

Compound Name1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-N-propan-2-yl-2H-indole-6-sulfonamide
PubChem CID90232307
Molecular FormulaC22H36N4O4S
Molecular Weight452.62 g/mol
Exact Mass452.25
IUPAC Name1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-N-propan-2-yl-2H-indole-6-sulfonamide
SMILESCOC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2ccc(S(=O)(=O)NC(C)C)cc21
InChIInChI=1S/C22H36N4O4S/c1-15(2)24-31(28,29)18-7-8-19-20(9-18)26(14-22(19,4)5)21(27)12-25-11-16(3)23-10-17(25)13-30-6/h7-9,15-17,23-24H,10-14H2,1-6H3/t16-,17-/m1/s1
InChIKeyLUGRFLHMNYMZEF-IAGOWNOFSA-N
XLogP1.31
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-N-propan-2-yl-2H-indole-6-sulfonamide?
The IUPAC name of 1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-N-propan-2-yl-2H-indole-6-sulfonamide (CID 90232307) is 1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-N-propan-2-yl-2H-indole-6-sulfonamide.
What is the SMILES notation for 1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-N-propan-2-yl-2H-indole-6-sulfonamide?
The canonical SMILES for 1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-N-propan-2-yl-2H-indole-6-sulfonamide is COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2ccc(S(=O)(=O)NC(C)C)cc21.
What is the InChIKey of 1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-N-propan-2-yl-2H-indole-6-sulfonamide?
The InChIKey is LUGRFLHMNYMZEF-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H36N4O4S/c1-15(2)24-31(28,29)18-7-8-19-20(9-18)26(14-22(19,4)5)21(27)12-25-11-16(3)23-10-17(25)13-30-6/h7-9,15-17,23-24H,10-14H2,1-6H3/t16-,17-/m1/s1.
What are the key properties of 1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-N-propan-2-yl-2H-indole-6-sulfonamide?
1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-N-propan-2-yl-2H-indole-6-sulfonamide has a molecular weight of 452.62 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-N-propan-2-yl-2H-indole-6-sulfonamide is sourced from PubChem (CID 90232307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).