1-(1-ethyl-5-oxopyrrolidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;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-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxolan-3-ylmethyl)azetidin-3-yl]sulfonylurea

C85H117N13O15S4 — CID 167678688

About 1-(1-ethyl-5-oxopyrrolidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;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-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxolan-3-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;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-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxolan-3-ylmethyl)azetidin-3-yl]sulfonylurea (PubChem CID 167678688) has the molecular formula C85H117N13O15S4 and a molecular weight of 1689.21 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;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-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxolan-3-ylmethyl)azetidin-3-yl]sulfonylurea.

Molecular Properties

• Compound Name: 1-(1-ethyl-5-oxopyrrolidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;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-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxolan-3-ylmethyl)azetidin-3-yl]sulfonylurea
• PubChem CID: 167678688
• Molecular Formula: C85H117N13O15S4
• Molecular Weight: 1689.21 g/mol
• Exact Mass: 1687.77
• IUPAC Name: 1-(1-ethyl-5-oxopyrrolidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;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-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxolan-3-ylmethyl)azetidin-3-yl]sulfonylurea
• SMILES: 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.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)C1CN(CC2CCCO2)C1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)C1CN(CC2CCOC2)C1
• InChI: InChI=1S/C24H34N4O3S.2C21H29N3O4S.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;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;25-21(22-20-18-5-1-3-15(18)9-16-4-2-6-19(16)20)23-29(26,27)17-11-24(12-17)10-14-7-8-28-13-14;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);10,16-17H,1-9,11-13H2,(H2,22,23,25);9,14,17H,1-8,10-13H2,(H2,22,23,25);9,14H,2-8,10-11H2,1H3,(H2,20,21,24)/t17-,18+,20?
• InChIKey: VEWPYBYAGLCBJZ-IHYNHHOYSA-N
• XLogP: 7.98
• TPSA: 352.81 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1689.21
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

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;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-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxolan-3-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;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-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxolan-3-ylmethyl)azetidin-3-yl]sulfonylurea (CID 167678688) is 1-(1-ethyl-5-oxopyrrolidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;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-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxolan-3-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;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-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxolan-3-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;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-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxolan-3-ylmethyl)azetidin-3-yl]sulfonylurea is 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.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)C1CN(CC2CCCO2)C1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)C1CN(CC2CCOC2)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;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-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxolan-3-ylmethyl)azetidin-3-yl]sulfonylurea?

The InChIKey is VEWPYBYAGLCBJZ-IHYNHHOYSA-N. The full InChI is InChI=1S/C24H34N4O3S.2C21H29N3O4S.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;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;25-21(22-20-18-5-1-3-15(18)9-16-4-2-6-19(16)20)23-29(26,27)17-11-24(12-17)10-14-7-8-28-13-14;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);10,16-17H,1-9,11-13H2,(H2,22,23,25);9,14,17H,1-8,10-13H2,(H2,22,23,25);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;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-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxolan-3-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;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-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxolan-3-ylmethyl)azetidin-3-yl]sulfonylurea has a molecular weight of 1689.21 g/mol, XLogP of 7.98, 18 rotatable bonds, 8 hydrogen bond donors, and 19 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;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-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxolan-3-ylmethyl)azetidin-3-yl]sulfonylurea is sourced from PubChem (CID 167678688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).