tert-butyl 3-[2-[7-(1,3-thiazol-2-ylcarbamoyl)-3H-indol-2-yl]phenoxy]pyrrolidine-1-carboxylate;2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine

C54H58N8O9S2 — CID 160954234

About tert-butyl 3-[2-[7-(1,3-thiazol-2-ylcarbamoyl)-3H-indol-2-yl]phenoxy]pyrrolidine-1-carboxylate;2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine

tert-butyl 3-[2-[7-(1,3-thiazol-2-ylcarbamoyl)-3H-indol-2-yl]phenoxy]pyrrolidine-1-carboxylate;2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine (PubChem CID 160954234) has the molecular formula C54H58N8O9S2 and a molecular weight of 1027.24 g/mol. Its IUPAC name is tert-butyl 3-[2-[7-(1,3-thiazol-2-ylcarbamoyl)-3H-indol-2-yl]phenoxy]pyrrolidine-1-carboxylate;2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[7-(1,3-thiazol-2-ylcarbamoyl)-3H-indol-2-yl]phenoxy]pyrrolidine-1-carboxylate;2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine
• PubChem CID: 160954234
• Molecular Formula: C54H58N8O9S2
• Molecular Weight: 1027.24 g/mol
• Exact Mass: 1026.38
• IUPAC Name: tert-butyl 3-[2-[7-(1,3-thiazol-2-ylcarbamoyl)-3H-indol-2-yl]phenoxy]pyrrolidine-1-carboxylate;2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine
• SMILES: CC(C)(C)OC(=O)N1CCC(Oc2ccccc2C2=Nc3c(cccc3C(=O)Nc3nccs3)C2)C1.CC(C)(C)OC(=O)N1CCC(Oc2ccccc2C2=Nc3c(cccc3C(=O)O)C2)C1.Nc1nccs1
• InChI: InChI=1S/C27H28N4O4S.C24H26N2O5.C3H4N2S/c1-27(2,3)35-26(33)31-13-11-18(16-31)34-22-10-5-4-8-19(22)21-15-17-7-6-9-20(23(17)29-21)24(32)30-25-28-12-14-36-25;1-24(2,3)31-23(29)26-12-11-16(14-26)30-20-10-5-4-8-17(20)19-13-15-7-6-9-18(22(27)28)21(15)25-19;4-3-5-1-2-6-3/h4-10,12,14,18H,11,13,15-16H2,1-3H3,(H,28,30,32);4-10,16H,11-14H2,1-3H3,(H,27,28);1-2H,(H2,4,5)
• InChIKey: SWDZFCQOIWAADF-UHFFFAOYSA-N
• XLogP: 10.64
• TPSA: 220.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.24
LogP ≤ 5	10.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[7-(1,3-thiazol-2-ylcarbamoyl)-3H-indol-2-yl]phenoxy]pyrrolidine-1-carboxylate;2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine?

The IUPAC name of tert-butyl 3-[2-[7-(1,3-thiazol-2-ylcarbamoyl)-3H-indol-2-yl]phenoxy]pyrrolidine-1-carboxylate;2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine (CID 160954234) is tert-butyl 3-[2-[7-(1,3-thiazol-2-ylcarbamoyl)-3H-indol-2-yl]phenoxy]pyrrolidine-1-carboxylate;2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine.

What is the SMILES notation for tert-butyl 3-[2-[7-(1,3-thiazol-2-ylcarbamoyl)-3H-indol-2-yl]phenoxy]pyrrolidine-1-carboxylate;2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine?

The canonical SMILES for tert-butyl 3-[2-[7-(1,3-thiazol-2-ylcarbamoyl)-3H-indol-2-yl]phenoxy]pyrrolidine-1-carboxylate;2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine is CC(C)(C)OC(=O)N1CCC(Oc2ccccc2C2=Nc3c(cccc3C(=O)Nc3nccs3)C2)C1.CC(C)(C)OC(=O)N1CCC(Oc2ccccc2C2=Nc3c(cccc3C(=O)O)C2)C1.Nc1nccs1.

What is the InChIKey of tert-butyl 3-[2-[7-(1,3-thiazol-2-ylcarbamoyl)-3H-indol-2-yl]phenoxy]pyrrolidine-1-carboxylate;2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine?

The InChIKey is SWDZFCQOIWAADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4S.C24H26N2O5.C3H4N2S/c1-27(2,3)35-26(33)31-13-11-18(16-31)34-22-10-5-4-8-19(22)21-15-17-7-6-9-20(23(17)29-21)24(32)30-25-28-12-14-36-25;1-24(2,3)31-23(29)26-12-11-16(14-26)30-20-10-5-4-8-17(20)19-13-15-7-6-9-18(22(27)28)21(15)25-19;4-3-5-1-2-6-3/h4-10,12,14,18H,11,13,15-16H2,1-3H3,(H,28,30,32);4-10,16H,11-14H2,1-3H3,(H,27,28);1-2H,(H2,4,5).

What are the key properties of tert-butyl 3-[2-[7-(1,3-thiazol-2-ylcarbamoyl)-3H-indol-2-yl]phenoxy]pyrrolidine-1-carboxylate;2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine?

tert-butyl 3-[2-[7-(1,3-thiazol-2-ylcarbamoyl)-3H-indol-2-yl]phenoxy]pyrrolidine-1-carboxylate;2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine has a molecular weight of 1027.24 g/mol, XLogP of 10.64, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[7-(1,3-thiazol-2-ylcarbamoyl)-3H-indol-2-yl]phenoxy]pyrrolidine-1-carboxylate;2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine is sourced from PubChem (CID 160954234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).