(3S,3aS,6aR)-2-(4-chloro-6-phenyl-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide;2-chloro-4-phenylbenzaldehyde;4-chloro-6-phenyl-1H-indole-2-carboxylic acid;ethyl 2-azidoacetate;methyl (Z)-2-azido-3-(2-chloro-4-phenylphenyl)prop-2-enoate;methyl 4-chloro-6-phenyl-1H-indole-2-carboxylate

C111H108Cl5N15O18 — CID 163419525

About (3S,3aS,6aR)-2-(4-chloro-6-phenyl-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide;2-chloro-4-phenylbenzaldehyde;4-chloro-6-phenyl-1H-indole-2-carboxylic acid;ethyl 2-azidoacetate;methyl (Z)-2-azido-3-(2-chloro-4-phenylphenyl)prop-2-enoate;methyl 4-chloro-6-phenyl-1H-indole-2-carboxylate

(3S,3aS,6aR)-2-(4-chloro-6-phenyl-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide;2-chloro-4-phenylbenzaldehyde;4-chloro-6-phenyl-1H-indole-2-carboxylic acid;ethyl 2-azidoacetate;methyl (Z)-2-azido-3-(2-chloro-4-phenylphenyl)prop-2-enoate;methyl 4-chloro-6-phenyl-1H-indole-2-carboxylate (PubChem CID 163419525) has the molecular formula C111H108Cl5N15O18 and a molecular weight of 2117.44 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-(4-chloro-6-phenyl-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide;2-chloro-4-phenylbenzaldehyde;4-chloro-6-phenyl-1H-indole-2-carboxylic acid;ethyl 2-azidoacetate;methyl (Z)-2-azido-3-(2-chloro-4-phenylphenyl)prop-2-enoate;methyl 4-chloro-6-phenyl-1H-indole-2-carboxylate.

Molecular Properties

• Compound Name: (3S,3aS,6aR)-2-(4-chloro-6-phenyl-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide;2-chloro-4-phenylbenzaldehyde;4-chloro-6-phenyl-1H-indole-2-carboxylic acid;ethyl 2-azidoacetate;methyl (Z)-2-azido-3-(2-chloro-4-phenylphenyl)prop-2-enoate;methyl 4-chloro-6-phenyl-1H-indole-2-carboxylate
• PubChem CID: 163419525
• Molecular Formula: C111H108Cl5N15O18
• Molecular Weight: 2117.44 g/mol
• Exact Mass: 2113.64
• IUPAC Name: (3S,3aS,6aR)-2-(4-chloro-6-phenyl-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide;2-chloro-4-phenylbenzaldehyde;4-chloro-6-phenyl-1H-indole-2-carboxylic acid;ethyl 2-azidoacetate;methyl (Z)-2-azido-3-(2-chloro-4-phenylphenyl)prop-2-enoate;methyl 4-chloro-6-phenyl-1H-indole-2-carboxylate
• SMILES: CCOC(=O)CN=[N+]=[N-].COC(=O)/C(=C/c1ccc(-c2ccccc2)cc1Cl)N=[N+]=[N-].COC(=O)c1cc2c(Cl)cc(-c3ccccc3)cc2[nH]1.O=C(O)c1cc2c(Cl)cc(-c3ccccc3)cc2[nH]1.O=C1NCC[C@H]1C[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc2c(Cl)cc(-c3ccccc3)cc2[nH]1)C(=O)CO.O=C1NCC[C@H]1C[C@H](NC(=O)[C@H]1NC[C@@H]2CCC[C@@H]21)C(=O)CO.O=Cc1ccc(-c2ccccc2)cc1Cl
• InChI: InChI=1S/C31H33ClN4O5.C16H12ClN3O2.C16H12ClNO2.C16H25N3O4.C15H10ClNO2.C13H9ClO.C4H7N3O2/c32-23-11-20(17-5-2-1-3-6-17)13-24-22(23)14-26(34-24)31(41)36-15-19-7-4-8-21(19)28(36)30(40)35-25(27(38)16-37)12-18-9-10-33-29(18)39;1-22-16(21)15(19-20-18)10-13-8-7-12(9-14(13)17)11-5-3-2-4-6-11;1-20-16(19)15-9-12-13(17)7-11(8-14(12)18-15)10-5-3-2-4-6-10;20-8-13(21)12(6-9-4-5-17-15(9)22)19-16(23)14-11-3-1-2-10(11)7-18-14;16-12-6-10(9-4-2-1-3-5-9)7-13-11(12)8-14(17-13)15(18)19;14-13-8-11(6-7-12(13)9-15)10-4-2-1-3-5-10;1-2-9-4(8)3-6-7-5/h1-3,5-6,11,13-14,18-19,21,25,28,34,37H,4,7-10,12,15-16H2,(H,33,39)(H,35,40);2-10H,1H3;2-9,18H,1H3;9-12,14,18,20H,1-8H2,(H,17,22)(H,19,23);1-8,17H,(H,18,19);1-9H;2-3H2,1H3/b;15-10-;;;;;/t18-,19-,21-,25-,28-;;;9-,10-,11-,12-,14-;;;/m0..0.../s1
• InChIKey: AHGJPTHYPPSFQC-IAAVXDOISA-N
• XLogP: 20.22
• TPSA: 501.50 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 27
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2117.44
LogP ≤ 5	20.22
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-2-(4-chloro-6-phenyl-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide;2-chloro-4-phenylbenzaldehyde;4-chloro-6-phenyl-1H-indole-2-carboxylic acid;ethyl 2-azidoacetate;methyl (Z)-2-azido-3-(2-chloro-4-phenylphenyl)prop-2-enoate;methyl 4-chloro-6-phenyl-1H-indole-2-carboxylate?

The IUPAC name of (3S,3aS,6aR)-2-(4-chloro-6-phenyl-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide;2-chloro-4-phenylbenzaldehyde;4-chloro-6-phenyl-1H-indole-2-carboxylic acid;ethyl 2-azidoacetate;methyl (Z)-2-azido-3-(2-chloro-4-phenylphenyl)prop-2-enoate;methyl 4-chloro-6-phenyl-1H-indole-2-carboxylate (CID 163419525) is (3S,3aS,6aR)-2-(4-chloro-6-phenyl-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide;2-chloro-4-phenylbenzaldehyde;4-chloro-6-phenyl-1H-indole-2-carboxylic acid;ethyl 2-azidoacetate;methyl (Z)-2-azido-3-(2-chloro-4-phenylphenyl)prop-2-enoate;methyl 4-chloro-6-phenyl-1H-indole-2-carboxylate.

What is the SMILES notation for (3S,3aS,6aR)-2-(4-chloro-6-phenyl-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide;2-chloro-4-phenylbenzaldehyde;4-chloro-6-phenyl-1H-indole-2-carboxylic acid;ethyl 2-azidoacetate;methyl (Z)-2-azido-3-(2-chloro-4-phenylphenyl)prop-2-enoate;methyl 4-chloro-6-phenyl-1H-indole-2-carboxylate?

The canonical SMILES for (3S,3aS,6aR)-2-(4-chloro-6-phenyl-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide;2-chloro-4-phenylbenzaldehyde;4-chloro-6-phenyl-1H-indole-2-carboxylic acid;ethyl 2-azidoacetate;methyl (Z)-2-azido-3-(2-chloro-4-phenylphenyl)prop-2-enoate;methyl 4-chloro-6-phenyl-1H-indole-2-carboxylate is CCOC(=O)CN=[N+]=[N-].COC(=O)/C(=C/c1ccc(-c2ccccc2)cc1Cl)N=[N+]=[N-].COC(=O)c1cc2c(Cl)cc(-c3ccccc3)cc2[nH]1.O=C(O)c1cc2c(Cl)cc(-c3ccccc3)cc2[nH]1.O=C1NCC[C@H]1C[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc2c(Cl)cc(-c3ccccc3)cc2[nH]1)C(=O)CO.O=C1NCC[C@H]1C[C@H](NC(=O)[C@H]1NC[C@@H]2CCC[C@@H]21)C(=O)CO.O=Cc1ccc(-c2ccccc2)cc1Cl.

What is the InChIKey of (3S,3aS,6aR)-2-(4-chloro-6-phenyl-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide;2-chloro-4-phenylbenzaldehyde;4-chloro-6-phenyl-1H-indole-2-carboxylic acid;ethyl 2-azidoacetate;methyl (Z)-2-azido-3-(2-chloro-4-phenylphenyl)prop-2-enoate;methyl 4-chloro-6-phenyl-1H-indole-2-carboxylate?

The InChIKey is AHGJPTHYPPSFQC-IAAVXDOISA-N. The full InChI is InChI=1S/C31H33ClN4O5.C16H12ClN3O2.C16H12ClNO2.C16H25N3O4.C15H10ClNO2.C13H9ClO.C4H7N3O2/c32-23-11-20(17-5-2-1-3-6-17)13-24-22(23)14-26(34-24)31(41)36-15-19-7-4-8-21(19)28(36)30(40)35-25(27(38)16-37)12-18-9-10-33-29(18)39;1-22-16(21)15(19-20-18)10-13-8-7-12(9-14(13)17)11-5-3-2-4-6-11;1-20-16(19)15-9-12-13(17)7-11(8-14(12)18-15)10-5-3-2-4-6-10;20-8-13(21)12(6-9-4-5-17-15(9)22)19-16(23)14-11-3-1-2-10(11)7-18-14;16-12-6-10(9-4-2-1-3-5-9)7-13-11(12)8-14(17-13)15(18)19;14-13-8-11(6-7-12(13)9-15)10-4-2-1-3-5-10;1-2-9-4(8)3-6-7-5/h1-3,5-6,11,13-14,18-19,21,25,28,34,37H,4,7-10,12,15-16H2,(H,33,39)(H,35,40);2-10H,1H3;2-9,18H,1H3;9-12,14,18,20H,1-8H2,(H,17,22)(H,19,23);1-8,17H,(H,18,19);1-9H;2-3H2,1H3/b;15-10-;;;;;/t18-,19-,21-,25-,28-;;;9-,10-,11-,12-,14-;;;/m0..0.../s1.

What are the key properties of (3S,3aS,6aR)-2-(4-chloro-6-phenyl-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide;2-chloro-4-phenylbenzaldehyde;4-chloro-6-phenyl-1H-indole-2-carboxylic acid;ethyl 2-azidoacetate;methyl (Z)-2-azido-3-(2-chloro-4-phenylphenyl)prop-2-enoate;methyl 4-chloro-6-phenyl-1H-indole-2-carboxylate?

(3S,3aS,6aR)-2-(4-chloro-6-phenyl-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide;2-chloro-4-phenylbenzaldehyde;4-chloro-6-phenyl-1H-indole-2-carboxylic acid;ethyl 2-azidoacetate;methyl (Z)-2-azido-3-(2-chloro-4-phenylphenyl)prop-2-enoate;methyl 4-chloro-6-phenyl-1H-indole-2-carboxylate has a molecular weight of 2117.44 g/mol, XLogP of 20.22, 27 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-2-(4-chloro-6-phenyl-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide;2-chloro-4-phenylbenzaldehyde;4-chloro-6-phenyl-1H-indole-2-carboxylic acid;ethyl 2-azidoacetate;methyl (Z)-2-azido-3-(2-chloro-4-phenylphenyl)prop-2-enoate;methyl 4-chloro-6-phenyl-1H-indole-2-carboxylate is sourced from PubChem (CID 163419525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).