tert-butyl 4-[[4-(4-chlorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]pyrazole-1-carboxylate;(2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C81H95Cl3N10O11 — CID 158772978

About tert-butyl 4-[[4-(4-chlorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]pyrazole-1-carboxylate;(2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

tert-butyl 4-[[4-(4-chlorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]pyrazole-1-carboxylate;(2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 158772978) has the molecular formula C81H95Cl3N10O11 and a molecular weight of 1491.07 g/mol. Its IUPAC name is tert-butyl 4-[[4-(4-chlorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]pyrazole-1-carboxylate;(2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-(4-chlorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]pyrazole-1-carboxylate;(2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 158772978
• Molecular Formula: C81H95Cl3N10O11
• Molecular Weight: 1491.07 g/mol
• Exact Mass: 1488.62
• IUPAC Name: tert-butyl 4-[[4-(4-chlorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]pyrazole-1-carboxylate;(2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2[nH]c(C)c(C)c2c1-c1ccc(Cl)cc1.COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2Cc2cnn(C(=O)OC(C)(C)C)c2)c1-c1ccc(Cl)cc1.Cc1nc2c(c(C)c(C)n2Cc2cn[nH]c2)c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C32H39ClN4O5.C26H29ClN4O3.C23H27ClN2O3/c1-18-20(3)36(16-21-15-34-37(17-21)30(39)42-32(7,8)9)28-24(18)26(22-11-13-23(33)14-12-22)25(19(2)35-28)27(29(38)40-10)41-31(4,5)6;1-14-16(3)31(13-17-11-28-29-12-17)24-20(14)22(18-7-9-19(27)10-8-18)21(15(2)30-24)23(25(32)33)34-26(4,5)6;1-12-13(2)25-21-17(12)19(15-8-10-16(24)11-9-15)18(14(3)26-21)20(22(27)28-7)29-23(4,5)6/h11-15,17,27H,16H2,1-10H3;7-12,23H,13H2,1-6H3,(H,28,29)(H,32,33);8-11,20H,1-7H3,(H,25,26)/t27-;23-;20-/m000/s1
• InChIKey: IQCNVLOWKIMSGY-ZGDDCWDCSA-N
• XLogP: 19.17
• TPSA: 254.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1491.07
LogP ≤ 5	19.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(4-chlorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]pyrazole-1-carboxylate;(2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of tert-butyl 4-[[4-(4-chlorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]pyrazole-1-carboxylate;(2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 158772978) is tert-butyl 4-[[4-(4-chlorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]pyrazole-1-carboxylate;(2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for tert-butyl 4-[[4-(4-chlorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]pyrazole-1-carboxylate;(2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for tert-butyl 4-[[4-(4-chlorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]pyrazole-1-carboxylate;(2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2[nH]c(C)c(C)c2c1-c1ccc(Cl)cc1.COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2Cc2cnn(C(=O)OC(C)(C)C)c2)c1-c1ccc(Cl)cc1.Cc1nc2c(c(C)c(C)n2Cc2cn[nH]c2)c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.

What is the InChIKey of tert-butyl 4-[[4-(4-chlorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]pyrazole-1-carboxylate;(2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is IQCNVLOWKIMSGY-ZGDDCWDCSA-N. The full InChI is InChI=1S/C32H39ClN4O5.C26H29ClN4O3.C23H27ClN2O3/c1-18-20(3)36(16-21-15-34-37(17-21)30(39)42-32(7,8)9)28-24(18)26(22-11-13-23(33)14-12-22)25(19(2)35-28)27(29(38)40-10)41-31(4,5)6;1-14-16(3)31(13-17-11-28-29-12-17)24-20(14)22(18-7-9-19(27)10-8-18)21(15(2)30-24)23(25(32)33)34-26(4,5)6;1-12-13(2)25-21-17(12)19(15-8-10-16(24)11-9-15)18(14(3)26-21)20(22(27)28-7)29-23(4,5)6/h11-15,17,27H,16H2,1-10H3;7-12,23H,13H2,1-6H3,(H,28,29)(H,32,33);8-11,20H,1-7H3,(H,25,26)/t27-;23-;20-/m000/s1.

What are the key properties of tert-butyl 4-[[4-(4-chlorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]pyrazole-1-carboxylate;(2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

tert-butyl 4-[[4-(4-chlorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]pyrazole-1-carboxylate;(2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 1491.07 g/mol, XLogP of 19.17, 16 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-(4-chlorophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-1-yl]methyl]pyrazole-1-carboxylate;(2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 158772978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).