2-(3-acetyl-6-methoxycarbonylindol-1-yl)acetic acid;tert-butyl 2-bromoacetate;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylate;methyl 1-acetyl-3H-indene-5-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate;methyl 3H-indene-5-carboxylate

C100H104BrCl2F4N7O23 — CID 158800693

About 2-(3-acetyl-6-methoxycarbonylindol-1-yl)acetic acid;tert-butyl 2-bromoacetate;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylate;methyl 1-acetyl-3H-indene-5-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate;methyl 3H-indene-5-carboxylate

2-(3-acetyl-6-methoxycarbonylindol-1-yl)acetic acid;tert-butyl 2-bromoacetate;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylate;methyl 1-acetyl-3H-indene-5-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate;methyl 3H-indene-5-carboxylate (PubChem CID 158800693) has the molecular formula C100H104BrCl2F4N7O23 and a molecular weight of 1998.76 g/mol. Its IUPAC name is 2-(3-acetyl-6-methoxycarbonylindol-1-yl)acetic acid;tert-butyl 2-bromoacetate;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylate;methyl 1-acetyl-3H-indene-5-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate;methyl 3H-indene-5-carboxylate.

Molecular Properties

• Compound Name: 2-(3-acetyl-6-methoxycarbonylindol-1-yl)acetic acid;tert-butyl 2-bromoacetate;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylate;methyl 1-acetyl-3H-indene-5-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate;methyl 3H-indene-5-carboxylate
• PubChem CID: 158800693
• Molecular Formula: C100H104BrCl2F4N7O23
• Molecular Weight: 1998.76 g/mol
• Exact Mass: 1995.57
• IUPAC Name: 2-(3-acetyl-6-methoxycarbonylindol-1-yl)acetic acid;tert-butyl 2-bromoacetate;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylate;methyl 1-acetyl-3H-indene-5-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate;methyl 3H-indene-5-carboxylate
• SMILES: CC(C)(C)OC(=O)CBr.COC(=O)c1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1.COC(=O)c1ccc2c(C(C)=O)cn(CC(=O)O)c2c1.COC(=O)c1ccc2c(C(C)=O)cn(CC(=O)OC(C)(C)C)c2c1.COC(=O)c1ccc2c(c1)CC=C2.COC(=O)c1ccc2c(c1)CC=C2C(C)=O.O=C(NCc1cccc(Cl)c1F)[C@@H]1C[C@@H](F)CN1
• InChI: InChI=1S/C26H24ClF2N3O5.C18H21NO5.C14H13NO5.C13H12O3.C12H13ClF2N2O.C11H10O2.C6H11BrO2/c1-14(33)19-12-31(21-8-15(26(36)37-2)6-7-18(19)21)13-23(34)32-11-17(28)9-22(32)25(35)30-10-16-4-3-5-20(27)24(16)29;1-11(20)14-9-19(10-16(21)24-18(2,3)4)15-8-12(17(22)23-5)6-7-13(14)15;1-8(16)11-6-15(7-13(17)18)12-5-9(14(19)20-2)3-4-10(11)12;1-8(14)11-5-3-9-7-10(13(15)16-2)4-6-12(9)11;13-9-3-1-2-7(11(9)15)5-17-12(18)10-4-8(14)6-16-10;1-13-11(12)10-6-5-8-3-2-4-9(8)7-10;1-6(2,3)9-5(8)4-7/h3-8,12,17,22H,9-11,13H2,1-2H3,(H,30,35);6-9H,10H2,1-5H3;3-6H,7H2,1-2H3,(H,17,18);4-7H,3H2,1-2H3;1-3,8,10,16H,4-6H2,(H,17,18);2-3,5-7H,4H2,1H3;4H2,1-3H3/t17-,22+;;;;8-,10+;;/m1...1../s1
• InChIKey: ITLGEIHHOBAAAR-NBNPRISESA-N
• XLogP: 15.93
• TPSA: 395.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 22
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1998.76
LogP ≤ 5	15.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-6-methoxycarbonylindol-1-yl)acetic acid;tert-butyl 2-bromoacetate;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylate;methyl 1-acetyl-3H-indene-5-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate;methyl 3H-indene-5-carboxylate?

The IUPAC name of 2-(3-acetyl-6-methoxycarbonylindol-1-yl)acetic acid;tert-butyl 2-bromoacetate;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylate;methyl 1-acetyl-3H-indene-5-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate;methyl 3H-indene-5-carboxylate (CID 158800693) is 2-(3-acetyl-6-methoxycarbonylindol-1-yl)acetic acid;tert-butyl 2-bromoacetate;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylate;methyl 1-acetyl-3H-indene-5-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate;methyl 3H-indene-5-carboxylate.

What is the SMILES notation for 2-(3-acetyl-6-methoxycarbonylindol-1-yl)acetic acid;tert-butyl 2-bromoacetate;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylate;methyl 1-acetyl-3H-indene-5-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate;methyl 3H-indene-5-carboxylate?

The canonical SMILES for 2-(3-acetyl-6-methoxycarbonylindol-1-yl)acetic acid;tert-butyl 2-bromoacetate;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylate;methyl 1-acetyl-3H-indene-5-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate;methyl 3H-indene-5-carboxylate is CC(C)(C)OC(=O)CBr.COC(=O)c1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1.COC(=O)c1ccc2c(C(C)=O)cn(CC(=O)O)c2c1.COC(=O)c1ccc2c(C(C)=O)cn(CC(=O)OC(C)(C)C)c2c1.COC(=O)c1ccc2c(c1)CC=C2.COC(=O)c1ccc2c(c1)CC=C2C(C)=O.O=C(NCc1cccc(Cl)c1F)[C@@H]1C[C@@H](F)CN1.

What is the InChIKey of 2-(3-acetyl-6-methoxycarbonylindol-1-yl)acetic acid;tert-butyl 2-bromoacetate;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylate;methyl 1-acetyl-3H-indene-5-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate;methyl 3H-indene-5-carboxylate?

The InChIKey is ITLGEIHHOBAAAR-NBNPRISESA-N. The full InChI is InChI=1S/C26H24ClF2N3O5.C18H21NO5.C14H13NO5.C13H12O3.C12H13ClF2N2O.C11H10O2.C6H11BrO2/c1-14(33)19-12-31(21-8-15(26(36)37-2)6-7-18(19)21)13-23(34)32-11-17(28)9-22(32)25(35)30-10-16-4-3-5-20(27)24(16)29;1-11(20)14-9-19(10-16(21)24-18(2,3)4)15-8-12(17(22)23-5)6-7-13(14)15;1-8(16)11-6-15(7-13(17)18)12-5-9(14(19)20-2)3-4-10(11)12;1-8(14)11-5-3-9-7-10(13(15)16-2)4-6-12(9)11;13-9-3-1-2-7(11(9)15)5-17-12(18)10-4-8(14)6-16-10;1-13-11(12)10-6-5-8-3-2-4-9(8)7-10;1-6(2,3)9-5(8)4-7/h3-8,12,17,22H,9-11,13H2,1-2H3,(H,30,35);6-9H,10H2,1-5H3;3-6H,7H2,1-2H3,(H,17,18);4-7H,3H2,1-2H3;1-3,8,10,16H,4-6H2,(H,17,18);2-3,5-7H,4H2,1H3;4H2,1-3H3/t17-,22+;;;;8-,10+;;/m1...1../s1.

What are the key properties of 2-(3-acetyl-6-methoxycarbonylindol-1-yl)acetic acid;tert-butyl 2-bromoacetate;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylate;methyl 1-acetyl-3H-indene-5-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate;methyl 3H-indene-5-carboxylate?

2-(3-acetyl-6-methoxycarbonylindol-1-yl)acetic acid;tert-butyl 2-bromoacetate;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylate;methyl 1-acetyl-3H-indene-5-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate;methyl 3H-indene-5-carboxylate has a molecular weight of 1998.76 g/mol, XLogP of 15.93, 22 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-acetyl-6-methoxycarbonylindol-1-yl)acetic acid;tert-butyl 2-bromoacetate;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;methyl 3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylate;methyl 1-acetyl-3H-indene-5-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate;methyl 3H-indene-5-carboxylate is sourced from PubChem (CID 158800693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).