5-(ethylsulfonylmethyl)-3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole;(6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide

C37H48N8O4S — CID 161035234

IUPAC5-(ethylsulfonylmethyl)-3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole;(6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
SMILESCCS(=O)(=O)Cc1ccc2[nH]cc(CCCN3CCN(c4ncncc4OC)CC3)c2c1.CN[C@@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1
InChIInChI=1S/C23H31N5O3S.C14H17N3O/c1-3-32(29,30)16-18-6-7-21-20(13-18)19(14-25-21)5-4-8-27-9-11-28(12-10-27)23-22(31-2)15-24-17-26-23;1-16-9-3-5-13-11(7-9)10-6-8(14(15)18)2-4-12(10)17-13/h6-7,13-15,17,25H,3-5,8-12,16H2,1-2H3;2,4,6,9,16-17H,3,5,7H2,1H3,(H2,15,18)/t;9-/m.1/s1
InChIKeyUADWXJFLPYAZQE-YYVQYPFISA-N
MW700.91 g/mol
LogP4.00
Rot. Bonds11

About 5-(ethylsulfonylmethyl)-3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole;(6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide

5-(ethylsulfonylmethyl)-3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole;(6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide (PubChem CID 161035234) has the molecular formula C37H48N8O4S and a molecular weight of 700.91 g/mol. Its IUPAC name is 5-(ethylsulfonylmethyl)-3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole;(6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide.

Molecular Properties

Compound Name5-(ethylsulfonylmethyl)-3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole;(6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
PubChem CID161035234
Molecular FormulaC37H48N8O4S
Molecular Weight700.91 g/mol
Exact Mass700.35
IUPAC Name5-(ethylsulfonylmethyl)-3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole;(6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
SMILESCCS(=O)(=O)Cc1ccc2[nH]cc(CCCN3CCN(c4ncncc4OC)CC3)c2c1.CN[C@@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1
InChIInChI=1S/C23H31N5O3S.C14H17N3O/c1-3-32(29,30)16-18-6-7-21-20(13-18)19(14-25-21)5-4-8-27-9-11-28(12-10-27)23-22(31-2)15-24-17-26-23;1-16-9-3-5-13-11(7-9)10-6-8(14(15)18)2-4-12(10)17-13/h6-7,13-15,17,25H,3-5,8-12,16H2,1-2H3;2,4,6,9,16-17H,3,5,7H2,1H3,(H2,15,18)/t;9-/m.1/s1
InChIKeyUADWXJFLPYAZQE-YYVQYPFISA-N
XLogP4.00
TPSA162.33 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.91
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(ethylsulfonylmethyl)-3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole;(6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide?
The IUPAC name of 5-(ethylsulfonylmethyl)-3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole;(6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide (CID 161035234) is 5-(ethylsulfonylmethyl)-3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole;(6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide.
What is the SMILES notation for 5-(ethylsulfonylmethyl)-3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole;(6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide?
The canonical SMILES for 5-(ethylsulfonylmethyl)-3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole;(6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide is CCS(=O)(=O)Cc1ccc2[nH]cc(CCCN3CCN(c4ncncc4OC)CC3)c2c1.CN[C@@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1.
What is the InChIKey of 5-(ethylsulfonylmethyl)-3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole;(6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide?
The InChIKey is UADWXJFLPYAZQE-YYVQYPFISA-N. The full InChI is InChI=1S/C23H31N5O3S.C14H17N3O/c1-3-32(29,30)16-18-6-7-21-20(13-18)19(14-25-21)5-4-8-27-9-11-28(12-10-27)23-22(31-2)15-24-17-26-23;1-16-9-3-5-13-11(7-9)10-6-8(14(15)18)2-4-12(10)17-13/h6-7,13-15,17,25H,3-5,8-12,16H2,1-2H3;2,4,6,9,16-17H,3,5,7H2,1H3,(H2,15,18)/t;9-/m.1/s1.
What are the key properties of 5-(ethylsulfonylmethyl)-3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole;(6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide?
5-(ethylsulfonylmethyl)-3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole;(6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide has a molecular weight of 700.91 g/mol, XLogP of 4.00, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethylsulfonylmethyl)-3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole;(6R)-6-(methylamino)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide is sourced from PubChem (CID 161035234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).