2-[3-acetyl-5-(diethoxyphosphorylmethoxy)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-4-fluoro-N-(4-phenylbutyl)pyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-(4-phenylbutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]oxymethylphosphonic acid;bromo(trimethyl)silane;(2S,4R)-4-fluoro-N-(4-phenylbutyl)pyrrolidine-2-carboxamide;hydrochloride

C95H127BrClF3N9O22P3Si — CID 158895632

IUPAC2-[3-acetyl-5-(diethoxyphosphorylmethoxy)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-4-fluoro-N-(4-phenylbutyl)pyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-(4-phenylbutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]oxymethylphosphonic acid;bromo(trimethyl)silane;(2S,4R)-4-fluoro-N-(4-phenylbutyl)pyrrolidine-2-carboxamide;hydrochloride
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCCCCc2ccccc2)c2ccc(OCP(=O)(O)O)cc12.CCOP(=O)(COc1ccc2c(c1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)NCCCCc1ccccc1)OCC.CCOP(=O)(COc1ccc2c(c1)c(C(C)=O)cn2CC(=O)O)OCC.C[Si](C)(C)Br.Cl.O=C(NCCCCc1ccccc1)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C32H41FN3O7P.C28H33FN3O7P.C17H22NO7P.C15H21FN2O.C3H9BrSi.ClH/c1-4-42-44(40,43-5-2)22-41-26-14-15-29-27(18-26)28(23(3)37)20-35(29)21-31(38)36-19-25(33)17-30(36)32(39)34-16-10-9-13-24-11-7-6-8-12-24;1-19(33)24-16-31(25-11-10-22(14-23(24)25)39-18-40(36,37)38)17-27(34)32-15-21(29)13-26(32)28(35)30-12-6-5-9-20-7-3-2-4-8-20;1-4-24-26(22,25-5-2)11-23-13-6-7-16-14(8-13)15(12(3)19)9-18(16)10-17(20)21;16-13-10-14(18-11-13)15(19)17-9-5-4-8-12-6-2-1-3-7-12;1-5(2,3)4;/h6-8,11-12,14-15,18,20,25,30H,4-5,9-10,13,16-17,19,21-22H2,1-3H3,(H,34,39);2-4,7-8,10-11,14,16,21,26H,5-6,9,12-13,15,17-18H2,1H3,(H,30,35)(H2,36,37,38);6-9H,4-5,10-11H2,1-3H3,(H,20,21);1-3,6-7,13-14,18H,4-5,8-11H2,(H,17,19);1-3H3;1H/t25-,30+;21-,26+;;13-,14+;;/m11.1../s1
InChIKeyCCTVLIFXOAKWFT-GWEYUWTFSA-N
MW2040.46 g/mol
LogP16.95
Rot. Bonds44

About 2-[3-acetyl-5-(diethoxyphosphorylmethoxy)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-4-fluoro-N-(4-phenylbutyl)pyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-(4-phenylbutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]oxymethylphosphonic acid;bromo(trimethyl)silane;(2S,4R)-4-fluoro-N-(4-phenylbutyl)pyrrolidine-2-carboxamide;hydrochloride

2-[3-acetyl-5-(diethoxyphosphorylmethoxy)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-4-fluoro-N-(4-phenylbutyl)pyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-(4-phenylbutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]oxymethylphosphonic acid;bromo(trimethyl)silane;(2S,4R)-4-fluoro-N-(4-phenylbutyl)pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 158895632) has the molecular formula C95H127BrClF3N9O22P3Si and a molecular weight of 2040.46 g/mol. Its IUPAC name is 2-[3-acetyl-5-(diethoxyphosphorylmethoxy)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-4-fluoro-N-(4-phenylbutyl)pyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-(4-phenylbutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]oxymethylphosphonic acid;bromo(trimethyl)silane;(2S,4R)-4-fluoro-N-(4-phenylbutyl)pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-[3-acetyl-5-(diethoxyphosphorylmethoxy)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-4-fluoro-N-(4-phenylbutyl)pyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-(4-phenylbutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]oxymethylphosphonic acid;bromo(trimethyl)silane;(2S,4R)-4-fluoro-N-(4-phenylbutyl)pyrrolidine-2-carboxamide;hydrochloride
PubChem CID158895632
Molecular FormulaC95H127BrClF3N9O22P3Si
Molecular Weight2040.46 g/mol
Exact Mass2037.69
IUPAC Name2-[3-acetyl-5-(diethoxyphosphorylmethoxy)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-4-fluoro-N-(4-phenylbutyl)pyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-(4-phenylbutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]oxymethylphosphonic acid;bromo(trimethyl)silane;(2S,4R)-4-fluoro-N-(4-phenylbutyl)pyrrolidine-2-carboxamide;hydrochloride
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCCCCc2ccccc2)c2ccc(OCP(=O)(O)O)cc12.CCOP(=O)(COc1ccc2c(c1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)NCCCCc1ccccc1)OCC.CCOP(=O)(COc1ccc2c(c1)c(C(C)=O)cn2CC(=O)O)OCC.C[Si](C)(C)Br.Cl.O=C(NCCCCc1ccccc1)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C32H41FN3O7P.C28H33FN3O7P.C17H22NO7P.C15H21FN2O.C3H9BrSi.ClH/c1-4-42-44(40,43-5-2)22-41-26-14-15-29-27(18-26)28(23(3)37)20-35(29)21-31(38)36-19-25(33)17-30(36)32(39)34-16-10-9-13-24-11-7-6-8-12-24;1-19(33)24-16-31(25-11-10-22(14-23(24)25)39-18-40(36,37)38)17-27(34)32-15-21(29)13-26(32)28(35)30-12-6-5-9-20-7-3-2-4-8-20;1-4-24-26(22,25-5-2)11-23-13-6-7-16-14(8-13)15(12(3)19)9-18(16)10-17(20)21;16-13-10-14(18-11-13)15(19)17-9-5-4-8-12-6-2-1-3-7-12;1-5(2,3)4;/h6-8,11-12,14-15,18,20,25,30H,4-5,9-10,13,16-17,19,21-22H2,1-3H3,(H,34,39);2-4,7-8,10-11,14,16,21,26H,5-6,9,12-13,15,17-18H2,1H3,(H,30,35)(H2,36,37,38);6-9H,4-5,10-11H2,1-3H3,(H,20,21);1-3,6-7,13-14,18H,4-5,8-11H2,(H,17,19);1-3H3;1H/t25-,30+;21-,26+;;13-,14+;;/m11.1../s1
InChIKeyCCTVLIFXOAKWFT-GWEYUWTFSA-N
XLogP16.95
TPSA399.53 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds44
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002040.46
LogP ≤ 516.95
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-5-(diethoxyphosphorylmethoxy)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-4-fluoro-N-(4-phenylbutyl)pyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-(4-phenylbutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]oxymethylphosphonic acid;bromo(trimethyl)silane;(2S,4R)-4-fluoro-N-(4-phenylbutyl)pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of 2-[3-acetyl-5-(diethoxyphosphorylmethoxy)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-4-fluoro-N-(4-phenylbutyl)pyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-(4-phenylbutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]oxymethylphosphonic acid;bromo(trimethyl)silane;(2S,4R)-4-fluoro-N-(4-phenylbutyl)pyrrolidine-2-carboxamide;hydrochloride (CID 158895632) is 2-[3-acetyl-5-(diethoxyphosphorylmethoxy)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-4-fluoro-N-(4-phenylbutyl)pyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-(4-phenylbutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]oxymethylphosphonic acid;bromo(trimethyl)silane;(2S,4R)-4-fluoro-N-(4-phenylbutyl)pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for 2-[3-acetyl-5-(diethoxyphosphorylmethoxy)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-4-fluoro-N-(4-phenylbutyl)pyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-(4-phenylbutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]oxymethylphosphonic acid;bromo(trimethyl)silane;(2S,4R)-4-fluoro-N-(4-phenylbutyl)pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for 2-[3-acetyl-5-(diethoxyphosphorylmethoxy)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-4-fluoro-N-(4-phenylbutyl)pyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-(4-phenylbutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]oxymethylphosphonic acid;bromo(trimethyl)silane;(2S,4R)-4-fluoro-N-(4-phenylbutyl)pyrrolidine-2-carboxamide;hydrochloride is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCCCCc2ccccc2)c2ccc(OCP(=O)(O)O)cc12.CCOP(=O)(COc1ccc2c(c1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)NCCCCc1ccccc1)OCC.CCOP(=O)(COc1ccc2c(c1)c(C(C)=O)cn2CC(=O)O)OCC.C[Si](C)(C)Br.Cl.O=C(NCCCCc1ccccc1)[C@@H]1C[C@@H](F)CN1.
What is the InChIKey of 2-[3-acetyl-5-(diethoxyphosphorylmethoxy)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-4-fluoro-N-(4-phenylbutyl)pyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-(4-phenylbutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]oxymethylphosphonic acid;bromo(trimethyl)silane;(2S,4R)-4-fluoro-N-(4-phenylbutyl)pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is CCTVLIFXOAKWFT-GWEYUWTFSA-N. The full InChI is InChI=1S/C32H41FN3O7P.C28H33FN3O7P.C17H22NO7P.C15H21FN2O.C3H9BrSi.ClH/c1-4-42-44(40,43-5-2)22-41-26-14-15-29-27(18-26)28(23(3)37)20-35(29)21-31(38)36-19-25(33)17-30(36)32(39)34-16-10-9-13-24-11-7-6-8-12-24;1-19(33)24-16-31(25-11-10-22(14-23(24)25)39-18-40(36,37)38)17-27(34)32-15-21(29)13-26(32)28(35)30-12-6-5-9-20-7-3-2-4-8-20;1-4-24-26(22,25-5-2)11-23-13-6-7-16-14(8-13)15(12(3)19)9-18(16)10-17(20)21;16-13-10-14(18-11-13)15(19)17-9-5-4-8-12-6-2-1-3-7-12;1-5(2,3)4;/h6-8,11-12,14-15,18,20,25,30H,4-5,9-10,13,16-17,19,21-22H2,1-3H3,(H,34,39);2-4,7-8,10-11,14,16,21,26H,5-6,9,12-13,15,17-18H2,1H3,(H,30,35)(H2,36,37,38);6-9H,4-5,10-11H2,1-3H3,(H,20,21);1-3,6-7,13-14,18H,4-5,8-11H2,(H,17,19);1-3H3;1H/t25-,30+;21-,26+;;13-,14+;;/m11.1../s1.
What are the key properties of 2-[3-acetyl-5-(diethoxyphosphorylmethoxy)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-4-fluoro-N-(4-phenylbutyl)pyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-(4-phenylbutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]oxymethylphosphonic acid;bromo(trimethyl)silane;(2S,4R)-4-fluoro-N-(4-phenylbutyl)pyrrolidine-2-carboxamide;hydrochloride?
2-[3-acetyl-5-(diethoxyphosphorylmethoxy)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-4-fluoro-N-(4-phenylbutyl)pyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-(4-phenylbutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]oxymethylphosphonic acid;bromo(trimethyl)silane;(2S,4R)-4-fluoro-N-(4-phenylbutyl)pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 2040.46 g/mol, XLogP of 16.95, 44 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-5-(diethoxyphosphorylmethoxy)indol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-4-fluoro-N-(4-phenylbutyl)pyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-(4-phenylbutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]oxymethylphosphonic acid;bromo(trimethyl)silane;(2S,4R)-4-fluoro-N-(4-phenylbutyl)pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 158895632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).