(3R,4S)-3-[5-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-1-[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]ethanone

C71H65Cl2F6N13O7 — CID 170309793

About (3R,4S)-3-[5-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-1-[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]ethanone

(3R,4S)-3-[5-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-1-[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]ethanone (PubChem CID 170309793) has the molecular formula C71H65Cl2F6N13O7 and a molecular weight of 1397.28 g/mol. Its IUPAC name is (3R,4S)-3-[5-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-1-[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]ethanone.

Molecular Properties

• Compound Name: (3R,4S)-3-[5-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-1-[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]ethanone
• PubChem CID: 170309793
• Molecular Formula: C71H65Cl2F6N13O7
• Molecular Weight: 1397.28 g/mol
• Exact Mass: 1395.44
• IUPAC Name: (3R,4S)-3-[5-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-1-[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]ethanone
• SMILES: CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3c(ccn3C(=O)Cc3c(C)n(C(=O)c4ccc(Cl)cc4)c4ccc(OC)cc34)n12.CC[C@@H]1CN(CC(F)(F)F)C[C@@H]1c1cnc2cnc3c(ccn3C(=O)Cc3c(C)n(C(=O)c4ccc(Cl)cc4)c4ccc(OC)cc34)n12
• InChI: InChI=1S/C36H33ClF3N7O4.C35H32ClF3N6O3/c1-4-21-17-44(35(50)43-19-36(38,39)40)18-27(21)30-15-41-31-16-42-33-29(47(30)31)11-12-45(33)32(48)14-25-20(2)46(28-10-9-24(51-3)13-26(25)28)34(49)22-5-7-23(37)8-6-22;1-4-21-17-42(19-35(37,38)39)18-27(21)30-15-40-31-16-41-33-29(45(30)31)11-12-43(33)32(46)14-25-20(2)44(28-10-9-24(48-3)13-26(25)28)34(47)22-5-7-23(36)8-6-22/h5-13,15-16,21,27H,4,14,17-19H2,1-3H3,(H,43,50);5-13,15-16,21,27H,4,14,17-19H2,1-3H3/t2*21-,27+/m11/s1
• InChIKey: DRIBFVSZNHZXSU-SAZIYHGJSA-N
• XLogP: 14.05
• TPSA: 202.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1397.28
LogP ≤ 5	14.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[5-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-1-[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]ethanone?

The IUPAC name of (3R,4S)-3-[5-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-1-[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]ethanone (CID 170309793) is (3R,4S)-3-[5-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-1-[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]ethanone.

What is the SMILES notation for (3R,4S)-3-[5-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-1-[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]ethanone?

The canonical SMILES for (3R,4S)-3-[5-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-1-[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]ethanone is CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3c(ccn3C(=O)Cc3c(C)n(C(=O)c4ccc(Cl)cc4)c4ccc(OC)cc34)n12.CC[C@@H]1CN(CC(F)(F)F)C[C@@H]1c1cnc2cnc3c(ccn3C(=O)Cc3c(C)n(C(=O)c4ccc(Cl)cc4)c4ccc(OC)cc34)n12.

What is the InChIKey of (3R,4S)-3-[5-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-1-[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]ethanone?

The InChIKey is DRIBFVSZNHZXSU-SAZIYHGJSA-N. The full InChI is InChI=1S/C36H33ClF3N7O4.C35H32ClF3N6O3/c1-4-21-17-44(35(50)43-19-36(38,39)40)18-27(21)30-15-41-31-16-42-33-29(47(30)31)11-12-45(33)32(48)14-25-20(2)46(28-10-9-24(51-3)13-26(25)28)34(49)22-5-7-23(37)8-6-22;1-4-21-17-42(19-35(37,38)39)18-27(21)30-15-40-31-16-41-33-29(45(30)31)11-12-43(33)32(46)14-25-20(2)44(28-10-9-24(48-3)13-26(25)28)34(47)22-5-7-23(36)8-6-22/h5-13,15-16,21,27H,4,14,17-19H2,1-3H3,(H,43,50);5-13,15-16,21,27H,4,14,17-19H2,1-3H3/t2*21-,27+/m11/s1.

What are the key properties of (3R,4S)-3-[5-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-1-[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]ethanone?

(3R,4S)-3-[5-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-1-[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]ethanone has a molecular weight of 1397.28 g/mol, XLogP of 14.05, 14 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-3-[5-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-1-[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]ethanone is sourced from PubChem (CID 170309793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).