tert-butyl (2S)-2-formylpyrrolidine-1-carboxylate;tert-butyl (2R)-2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-1-carboxylate;dichloromethane;3-(2-oxoethylideneamino)indole-1-carboxamide;3-(trifluoromethoxy)aniline;(2R)-2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrrolidine;3-[[(2R)-2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide

C83H97Cl2F12N11O13 — CID 158879447

IUPACtert-butyl (2S)-2-formylpyrrolidine-1-carboxylate;tert-butyl (2R)-2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-1-carboxylate;dichloromethane;3-(2-oxoethylideneamino)indole-1-carboxamide;3-(trifluoromethoxy)aniline;(2R)-2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrrolidine;3-[[(2R)-2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C=O.CC(C)(C)OC(=O)N1CCC[C@H]1CCc1cccc(OC(F)(F)F)c1.ClCCl.FC(F)(F)Oc1cccc(CC[C@@H]2CCCN2)c1.NC(=O)n1cc(/N=C/C=O)c2ccccc21.NC(=O)n1cc(NC(=O)N2CCC[C@H]2CCc2cccc(OC(F)(F)F)c2)c2ccccc21.Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C23H23F3N4O3.C18H24F3NO3.C13H16F3NO.C11H9N3O2.C10H17NO3.C7H6F3NO.CH2Cl2/c24-23(25,26)33-17-7-3-5-15(13-17)10-11-16-6-4-12-29(16)22(32)28-19-14-30(21(27)31)20-9-2-1-8-18(19)20;1-17(2,3)25-16(23)22-11-5-7-14(22)10-9-13-6-4-8-15(12-13)24-18(19,20)21;14-13(15,16)18-12-5-1-3-10(9-12)6-7-11-4-2-8-17-11;12-11(16)14-7-9(13-5-6-15)8-3-1-2-4-10(8)14;1-10(2,3)14-9(13)11-6-4-5-8(11)7-12;8-7(9,10)12-6-3-1-2-5(11)4-6;2-1-3/h1-3,5,7-9,13-14,16H,4,6,10-12H2,(H2,27,31)(H,28,32);4,6,8,12,14H,5,7,9-11H2,1-3H3;1,3,5,9,11,17H,2,4,6-8H2;1-7H,(H2,12,16);7-8H,4-6H2,1-3H3;1-4H,11H2;1H2/b;;;13-5+;;;/t16-;14-;11-;;8-;;/m000.0../s1
InChIKeyJCVUZXHYHWHMPL-IWZDAASOSA-N
MW1755.63 g/mol
LogP19.93
Rot. Bonds17

About tert-butyl (2S)-2-formylpyrrolidine-1-carboxylate;tert-butyl (2R)-2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-1-carboxylate;dichloromethane;3-(2-oxoethylideneamino)indole-1-carboxamide;3-(trifluoromethoxy)aniline;(2R)-2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrrolidine;3-[[(2R)-2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide

tert-butyl (2S)-2-formylpyrrolidine-1-carboxylate;tert-butyl (2R)-2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-1-carboxylate;dichloromethane;3-(2-oxoethylideneamino)indole-1-carboxamide;3-(trifluoromethoxy)aniline;(2R)-2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrrolidine;3-[[(2R)-2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide (PubChem CID 158879447) has the molecular formula C83H97Cl2F12N11O13 and a molecular weight of 1755.63 g/mol. Its IUPAC name is tert-butyl (2S)-2-formylpyrrolidine-1-carboxylate;tert-butyl (2R)-2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-1-carboxylate;dichloromethane;3-(2-oxoethylideneamino)indole-1-carboxamide;3-(trifluoromethoxy)aniline;(2R)-2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrrolidine;3-[[(2R)-2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide.

Molecular Properties

Compound Nametert-butyl (2S)-2-formylpyrrolidine-1-carboxylate;tert-butyl (2R)-2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-1-carboxylate;dichloromethane;3-(2-oxoethylideneamino)indole-1-carboxamide;3-(trifluoromethoxy)aniline;(2R)-2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrrolidine;3-[[(2R)-2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide
PubChem CID158879447
Molecular FormulaC83H97Cl2F12N11O13
Molecular Weight1755.63 g/mol
Exact Mass1753.65
IUPAC Nametert-butyl (2S)-2-formylpyrrolidine-1-carboxylate;tert-butyl (2R)-2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-1-carboxylate;dichloromethane;3-(2-oxoethylideneamino)indole-1-carboxamide;3-(trifluoromethoxy)aniline;(2R)-2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrrolidine;3-[[(2R)-2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C=O.CC(C)(C)OC(=O)N1CCC[C@H]1CCc1cccc(OC(F)(F)F)c1.ClCCl.FC(F)(F)Oc1cccc(CC[C@@H]2CCCN2)c1.NC(=O)n1cc(/N=C/C=O)c2ccccc21.NC(=O)n1cc(NC(=O)N2CCC[C@H]2CCc2cccc(OC(F)(F)F)c2)c2ccccc21.Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C23H23F3N4O3.C18H24F3NO3.C13H16F3NO.C11H9N3O2.C10H17NO3.C7H6F3NO.CH2Cl2/c24-23(25,26)33-17-7-3-5-15(13-17)10-11-16-6-4-12-29(16)22(32)28-19-14-30(21(27)31)20-9-2-1-8-18(19)20;1-17(2,3)25-16(23)22-11-5-7-14(22)10-9-13-6-4-8-15(12-13)24-18(19,20)21;14-13(15,16)18-12-5-1-3-10(9-12)6-7-11-4-2-8-17-11;12-11(16)14-7-9(13-5-6-15)8-3-1-2-4-10(8)14;1-10(2,3)14-9(13)11-6-4-5-8(11)7-12;8-7(9,10)12-6-3-1-2-5(11)4-6;2-1-3/h1-3,5,7-9,13-14,16H,4,6,10-12H2,(H2,27,31)(H,28,32);4,6,8,12,14H,5,7,9-11H2,1-3H3;1,3,5,9,11,17H,2,4,6-8H2;1-7H,(H2,12,16);7-8H,4-6H2,1-3H3;1-4H,11H2;1H2/b;;;13-5+;;;/t16-;14-;11-;;8-;;/m000.0../s1
InChIKeyJCVUZXHYHWHMPL-IWZDAASOSA-N
XLogP19.93
TPSA308.93 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001755.63
LogP ≤ 519.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-[2-[3-(trifluoromethoxy)phenyl]acetyl]pyrrolidine-1-carboxylate;2-(1-carbamoylindol-3-yl)acetic acid;dichloromethane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-[(2S)-pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone;3-(trifluoromethoxy)aniline;3-[[(2S)-2-[2-[3-(trifluoromethoxy)phenyl]acetyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide
CID 157855727
tert-butyl (2S)-2-[2-[3-(trifluoromethoxy)phenyl]acetyl]pyrrolidine-1-carboxylate;2-(1-carbamoylindol-3-yl)acetic acid;dichloromethane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;3-[2-oxo-2-[(2S)-2-[2-[3-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-1-yl]ethyl]indole-1-carboxamide;1-[(2S)-pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone;3-(trifluoromethoxy)aniline
CID 157874939
tert-butyl (2S)-2-[2-[3-(trifluoromethoxy)phenyl]acetyl]pyrrolidine-1-carboxylate;dichloromethane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;3-(2-oxoethylideneamino)indole-1-carboxamide;1-[(2S)-pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone;3-(trifluoromethoxy)aniline;3-[[(2S)-2-[2-[3-(trifluoromethoxy)phenyl]acetyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide
CID 158605011

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-formylpyrrolidine-1-carboxylate;tert-butyl (2R)-2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-1-carboxylate;dichloromethane;3-(2-oxoethylideneamino)indole-1-carboxamide;3-(trifluoromethoxy)aniline;(2R)-2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrrolidine;3-[[(2R)-2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide?
The IUPAC name of tert-butyl (2S)-2-formylpyrrolidine-1-carboxylate;tert-butyl (2R)-2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-1-carboxylate;dichloromethane;3-(2-oxoethylideneamino)indole-1-carboxamide;3-(trifluoromethoxy)aniline;(2R)-2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrrolidine;3-[[(2R)-2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide (CID 158879447) is tert-butyl (2S)-2-formylpyrrolidine-1-carboxylate;tert-butyl (2R)-2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-1-carboxylate;dichloromethane;3-(2-oxoethylideneamino)indole-1-carboxamide;3-(trifluoromethoxy)aniline;(2R)-2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrrolidine;3-[[(2R)-2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide.
What is the SMILES notation for tert-butyl (2S)-2-formylpyrrolidine-1-carboxylate;tert-butyl (2R)-2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-1-carboxylate;dichloromethane;3-(2-oxoethylideneamino)indole-1-carboxamide;3-(trifluoromethoxy)aniline;(2R)-2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrrolidine;3-[[(2R)-2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide?
The canonical SMILES for tert-butyl (2S)-2-formylpyrrolidine-1-carboxylate;tert-butyl (2R)-2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-1-carboxylate;dichloromethane;3-(2-oxoethylideneamino)indole-1-carboxamide;3-(trifluoromethoxy)aniline;(2R)-2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrrolidine;3-[[(2R)-2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide is CC(C)(C)OC(=O)N1CCC[C@H]1C=O.CC(C)(C)OC(=O)N1CCC[C@H]1CCc1cccc(OC(F)(F)F)c1.ClCCl.FC(F)(F)Oc1cccc(CC[C@@H]2CCCN2)c1.NC(=O)n1cc(/N=C/C=O)c2ccccc21.NC(=O)n1cc(NC(=O)N2CCC[C@H]2CCc2cccc(OC(F)(F)F)c2)c2ccccc21.Nc1cccc(OC(F)(F)F)c1.
What is the InChIKey of tert-butyl (2S)-2-formylpyrrolidine-1-carboxylate;tert-butyl (2R)-2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-1-carboxylate;dichloromethane;3-(2-oxoethylideneamino)indole-1-carboxamide;3-(trifluoromethoxy)aniline;(2R)-2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrrolidine;3-[[(2R)-2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide?
The InChIKey is JCVUZXHYHWHMPL-IWZDAASOSA-N. The full InChI is InChI=1S/C23H23F3N4O3.C18H24F3NO3.C13H16F3NO.C11H9N3O2.C10H17NO3.C7H6F3NO.CH2Cl2/c24-23(25,26)33-17-7-3-5-15(13-17)10-11-16-6-4-12-29(16)22(32)28-19-14-30(21(27)31)20-9-2-1-8-18(19)20;1-17(2,3)25-16(23)22-11-5-7-14(22)10-9-13-6-4-8-15(12-13)24-18(19,20)21;14-13(15,16)18-12-5-1-3-10(9-12)6-7-11-4-2-8-17-11;12-11(16)14-7-9(13-5-6-15)8-3-1-2-4-10(8)14;1-10(2,3)14-9(13)11-6-4-5-8(11)7-12;8-7(9,10)12-6-3-1-2-5(11)4-6;2-1-3/h1-3,5,7-9,13-14,16H,4,6,10-12H2,(H2,27,31)(H,28,32);4,6,8,12,14H,5,7,9-11H2,1-3H3;1,3,5,9,11,17H,2,4,6-8H2;1-7H,(H2,12,16);7-8H,4-6H2,1-3H3;1-4H,11H2;1H2/b;;;13-5+;;;/t16-;14-;11-;;8-;;/m000.0../s1.
What are the key properties of tert-butyl (2S)-2-formylpyrrolidine-1-carboxylate;tert-butyl (2R)-2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-1-carboxylate;dichloromethane;3-(2-oxoethylideneamino)indole-1-carboxamide;3-(trifluoromethoxy)aniline;(2R)-2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrrolidine;3-[[(2R)-2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide?
tert-butyl (2S)-2-formylpyrrolidine-1-carboxylate;tert-butyl (2R)-2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-1-carboxylate;dichloromethane;3-(2-oxoethylideneamino)indole-1-carboxamide;3-(trifluoromethoxy)aniline;(2R)-2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrrolidine;3-[[(2R)-2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide has a molecular weight of 1755.63 g/mol, XLogP of 19.93, 17 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-formylpyrrolidine-1-carboxylate;tert-butyl (2R)-2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-1-carboxylate;dichloromethane;3-(2-oxoethylideneamino)indole-1-carboxamide;3-(trifluoromethoxy)aniline;(2R)-2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrrolidine;3-[[(2R)-2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide is sourced from PubChem (CID 158879447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).