1-(1-ethyl-5-oxopyrrolidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N,N-dimethyl-1-propan-2-ylpyrrolidine-2-carboxamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methoxy-1-methylpyrrolidin-3-yl)sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(1R,5S)-8-(1-methylazetidin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxolan-2-ylmethyl)azetidin-3-yl]sulfonylurea

C106H149N17O19S5 — CID 158377692

IUPAC1-(1-ethyl-5-oxopyrrolidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N,N-dimethyl-1-propan-2-ylpyrrolidine-2-carboxamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methoxy-1-methylpyrrolidin-3-yl)sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(1R,5S)-8-(1-methylazetidin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxolan-2-ylmethyl)azetidin-3-yl]sulfonylurea
SMILESCC(C)N1CC(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)CC1C(=O)N(C)C.CCN1CC(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)CC1=O.CN1CC(N2[C@@H]3CC[C@H]2CC(S(=O)(=O)NC(=O)Nc2c4c(cc5c2CCC5)CCC4)C3)C1.COC1CN(C)CC1S(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)C1CN(CC2CCCO2)C1
InChIInChI=1S/C24H34N4O3S.C23H34N4O4S.C21H29N3O4S.C19H27N3O4S.C19H25N3O4S/c1-27-13-19(14-27)28-17-8-9-18(28)12-20(11-17)32(30,31)26-24(29)25-23-21-6-2-4-15(21)10-16-5-3-7-22(16)23;1-14(2)27-13-17(12-20(27)22(28)26(3)4)32(30,31)25-23(29)24-21-18-9-5-7-15(18)11-16-8-6-10-19(16)21;25-21(22-20-18-7-1-4-14(18)10-15-5-2-8-19(15)20)23-29(26,27)17-12-24(13-17)11-16-6-3-9-28-16;1-22-10-16(26-2)17(11-22)27(24,25)21-19(23)20-18-14-7-3-5-12(14)9-13-6-4-8-15(13)18;1-2-22-11-14(10-17(22)23)27(25,26)21-19(24)20-18-15-7-3-5-12(15)9-13-6-4-8-16(13)18/h10,17-20H,2-9,11-14H2,1H3,(H2,25,26,29);11,14,17,20H,5-10,12-13H2,1-4H3,(H2,24,25,29);10,16-17H,1-9,11-13H2,(H2,22,23,25);9,16-17H,3-8,10-11H2,1-2H3,(H2,20,21,23);9,14H,2-8,10-11H2,1H3,(H2,20,21,24)/t17-,18+,20?;;;;
InChIKeyGVKCJNFIMKGKPM-YEKITKPNSA-N
MW2125.79 g/mol
LogP9.64
Rot. Bonds22

About 1-(1-ethyl-5-oxopyrrolidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N,N-dimethyl-1-propan-2-ylpyrrolidine-2-carboxamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methoxy-1-methylpyrrolidin-3-yl)sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(1R,5S)-8-(1-methylazetidin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxolan-2-ylmethyl)azetidin-3-yl]sulfonylurea

1-(1-ethyl-5-oxopyrrolidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N,N-dimethyl-1-propan-2-ylpyrrolidine-2-carboxamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methoxy-1-methylpyrrolidin-3-yl)sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(1R,5S)-8-(1-methylazetidin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxolan-2-ylmethyl)azetidin-3-yl]sulfonylurea (PubChem CID 158377692) has the molecular formula C106H149N17O19S5 and a molecular weight of 2125.79 g/mol. Its IUPAC name is 1-(1-ethyl-5-oxopyrrolidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N,N-dimethyl-1-propan-2-ylpyrrolidine-2-carboxamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methoxy-1-methylpyrrolidin-3-yl)sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(1R,5S)-8-(1-methylazetidin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxolan-2-ylmethyl)azetidin-3-yl]sulfonylurea.

Molecular Properties

Compound Name1-(1-ethyl-5-oxopyrrolidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N,N-dimethyl-1-propan-2-ylpyrrolidine-2-carboxamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methoxy-1-methylpyrrolidin-3-yl)sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(1R,5S)-8-(1-methylazetidin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxolan-2-ylmethyl)azetidin-3-yl]sulfonylurea
PubChem CID158377692
Molecular FormulaC106H149N17O19S5
Molecular Weight2125.79 g/mol
Exact Mass2123.98
IUPAC Name1-(1-ethyl-5-oxopyrrolidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N,N-dimethyl-1-propan-2-ylpyrrolidine-2-carboxamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methoxy-1-methylpyrrolidin-3-yl)sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(1R,5S)-8-(1-methylazetidin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxolan-2-ylmethyl)azetidin-3-yl]sulfonylurea
SMILESCC(C)N1CC(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)CC1C(=O)N(C)C.CCN1CC(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)CC1=O.CN1CC(N2[C@@H]3CC[C@H]2CC(S(=O)(=O)NC(=O)Nc2c4c(cc5c2CCC5)CCC4)C3)C1.COC1CN(C)CC1S(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)C1CN(CC2CCCO2)C1
InChIInChI=1S/C24H34N4O3S.C23H34N4O4S.C21H29N3O4S.C19H27N3O4S.C19H25N3O4S/c1-27-13-19(14-27)28-17-8-9-18(28)12-20(11-17)32(30,31)26-24(29)25-23-21-6-2-4-15(21)10-16-5-3-7-22(16)23;1-14(2)27-13-17(12-20(27)22(28)26(3)4)32(30,31)25-23(29)24-21-18-9-5-7-15(18)11-16-8-6-10-19(16)21;25-21(22-20-18-7-1-4-14(18)10-15-5-2-8-19(15)20)23-29(26,27)17-12-24(13-17)11-16-6-3-9-28-16;1-22-10-16(26-2)17(11-22)27(24,25)21-19(23)20-18-14-7-3-5-12(14)9-13-6-4-8-15(13)18;1-2-22-11-14(10-17(22)23)27(25,26)21-19(24)20-18-15-7-3-5-12(15)9-13-6-4-8-16(13)18/h10,17-20H,2-9,11-14H2,1H3,(H2,25,26,29);11,14,17,20H,5-10,12-13H2,1-4H3,(H2,24,25,29);10,16-17H,1-9,11-13H2,(H2,22,23,25);9,16-17H,3-8,10-11H2,1-2H3,(H2,20,21,23);9,14H,2-8,10-11H2,1H3,(H2,20,21,24)/t17-,18+,20?;;;;
InChIKeyGVKCJNFIMKGKPM-YEKITKPNSA-N
XLogP9.64
TPSA451.63 Ų
H-Bond Donors10
H-Bond Acceptors24
Rotatable Bonds22
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002125.79
LogP ≤ 59.64
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1024

Analyze 1-(1-ethyl-5-oxopyrrolidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N,N-dimethyl-1-propan-2-ylpyrrolidine-2-carboxamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methoxy-1-methylpyrrolidin-3-yl)sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(1R,5S)-8-(1-methylazetidin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxolan-2-ylmethyl)azetidin-3-yl]sulfonylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-5-oxopyrrolidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N,N-dimethyl-1-propan-2-ylpyrrolidine-2-carboxamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methoxy-1-methylpyrrolidin-3-yl)sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(1R,5S)-8-(1-methylazetidin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxolan-2-ylmethyl)azetidin-3-yl]sulfonylurea?
The IUPAC name of 1-(1-ethyl-5-oxopyrrolidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N,N-dimethyl-1-propan-2-ylpyrrolidine-2-carboxamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methoxy-1-methylpyrrolidin-3-yl)sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(1R,5S)-8-(1-methylazetidin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxolan-2-ylmethyl)azetidin-3-yl]sulfonylurea (CID 158377692) is 1-(1-ethyl-5-oxopyrrolidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N,N-dimethyl-1-propan-2-ylpyrrolidine-2-carboxamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methoxy-1-methylpyrrolidin-3-yl)sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(1R,5S)-8-(1-methylazetidin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxolan-2-ylmethyl)azetidin-3-yl]sulfonylurea.
What is the SMILES notation for 1-(1-ethyl-5-oxopyrrolidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N,N-dimethyl-1-propan-2-ylpyrrolidine-2-carboxamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methoxy-1-methylpyrrolidin-3-yl)sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(1R,5S)-8-(1-methylazetidin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxolan-2-ylmethyl)azetidin-3-yl]sulfonylurea?
The canonical SMILES for 1-(1-ethyl-5-oxopyrrolidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N,N-dimethyl-1-propan-2-ylpyrrolidine-2-carboxamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methoxy-1-methylpyrrolidin-3-yl)sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(1R,5S)-8-(1-methylazetidin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxolan-2-ylmethyl)azetidin-3-yl]sulfonylurea is CC(C)N1CC(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)CC1C(=O)N(C)C.CCN1CC(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)CC1=O.CN1CC(N2[C@@H]3CC[C@H]2CC(S(=O)(=O)NC(=O)Nc2c4c(cc5c2CCC5)CCC4)C3)C1.COC1CN(C)CC1S(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)C1CN(CC2CCCO2)C1.
What is the InChIKey of 1-(1-ethyl-5-oxopyrrolidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N,N-dimethyl-1-propan-2-ylpyrrolidine-2-carboxamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methoxy-1-methylpyrrolidin-3-yl)sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(1R,5S)-8-(1-methylazetidin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxolan-2-ylmethyl)azetidin-3-yl]sulfonylurea?
The InChIKey is GVKCJNFIMKGKPM-YEKITKPNSA-N. The full InChI is InChI=1S/C24H34N4O3S.C23H34N4O4S.C21H29N3O4S.C19H27N3O4S.C19H25N3O4S/c1-27-13-19(14-27)28-17-8-9-18(28)12-20(11-17)32(30,31)26-24(29)25-23-21-6-2-4-15(21)10-16-5-3-7-22(16)23;1-14(2)27-13-17(12-20(27)22(28)26(3)4)32(30,31)25-23(29)24-21-18-9-5-7-15(18)11-16-8-6-10-19(16)21;25-21(22-20-18-7-1-4-14(18)10-15-5-2-8-19(15)20)23-29(26,27)17-12-24(13-17)11-16-6-3-9-28-16;1-22-10-16(26-2)17(11-22)27(24,25)21-19(23)20-18-14-7-3-5-12(14)9-13-6-4-8-15(13)18;1-2-22-11-14(10-17(22)23)27(25,26)21-19(24)20-18-15-7-3-5-12(15)9-13-6-4-8-16(13)18/h10,17-20H,2-9,11-14H2,1H3,(H2,25,26,29);11,14,17,20H,5-10,12-13H2,1-4H3,(H2,24,25,29);10,16-17H,1-9,11-13H2,(H2,22,23,25);9,16-17H,3-8,10-11H2,1-2H3,(H2,20,21,23);9,14H,2-8,10-11H2,1H3,(H2,20,21,24)/t17-,18+,20?;;;;.
What are the key properties of 1-(1-ethyl-5-oxopyrrolidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N,N-dimethyl-1-propan-2-ylpyrrolidine-2-carboxamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methoxy-1-methylpyrrolidin-3-yl)sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(1R,5S)-8-(1-methylazetidin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxolan-2-ylmethyl)azetidin-3-yl]sulfonylurea?
1-(1-ethyl-5-oxopyrrolidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N,N-dimethyl-1-propan-2-ylpyrrolidine-2-carboxamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methoxy-1-methylpyrrolidin-3-yl)sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(1R,5S)-8-(1-methylazetidin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxolan-2-ylmethyl)azetidin-3-yl]sulfonylurea has a molecular weight of 2125.79 g/mol, XLogP of 9.64, 22 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-5-oxopyrrolidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N,N-dimethyl-1-propan-2-ylpyrrolidine-2-carboxamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methoxy-1-methylpyrrolidin-3-yl)sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(1R,5S)-8-(1-methylazetidin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxolan-2-ylmethyl)azetidin-3-yl]sulfonylurea is sourced from PubChem (CID 158377692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).