1-N-[1-[[[2-[(1-acetylindol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carbonyl]-[(3-chloro-2-fluorophenyl)methyl]amino]carbamoyl]indol-3-yl]-2-N-[(3-chloro-2-fluorophenyl)methyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]indol-3-yl]-2-oxoethyl]-2,3-dihydroindole-1,2-dicarboxamide

C77H67Cl3F4N12O9 — CID 123469829

IUPAC1-N-[1-[[[2-[(1-acetylindol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carbonyl]-[(3-chloro-2-fluorophenyl)methyl]amino]carbamoyl]indol-3-yl]-2-N-[(3-chloro-2-fluorophenyl)methyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]indol-3-yl]-2-oxoethyl]-2,3-dihydroindole-1,2-dicarboxamide
SMILESCC(=O)n1cc(NC(=O)C2CC(F)CN2C(=O)N(Cc2cccc(Cl)c2F)NC(=O)n2cc(NC(=O)N3c4ccccc4C(CC(=O)c4cn(CC(=O)N5C(C(=O)NCc6cccc(Cl)c6F)CC6CCCCC65)c5ccccc45)C3C(=O)NCc3cccc(Cl)c3F)c3ccccc32)c2ccccc21
InChIInChI=1S/C77H67Cl3F4N12O9/c1-42(97)91-39-57(50-21-5-9-28-61(50)91)87-73(101)64-32-47(81)37-93(64)77(105)94(36-46-18-14-25-56(80)70(46)84)89-76(104)92-40-58(51-22-6-10-29-62(51)92)88-75(103)96-63-30-11-4-19-48(63)52(71(96)74(102)86-35-45-17-13-24-55(79)69(45)83)33-66(98)53-38-90(60-27-8-3-20-49(53)60)41-67(99)95-59-26-7-2-15-43(59)31-65(95)72(100)85-34-44-16-12-23-54(78)68(44)82/h3-6,8-14,16-25,27-30,38-40,43,47,52,59,64-65,71H,2,7,15,26,31-37,41H2,1H3,(H,85,100)(H,86,102)(H,87,101)(H,88,103)(H,89,104)
InChIKeyOYMMVLZPEHMXDL-UHFFFAOYSA-N
MW1486.81 g/mol
LogP14.30
Rot. Bonds16

About 1-N-[1-[[[2-[(1-acetylindol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carbonyl]-[(3-chloro-2-fluorophenyl)methyl]amino]carbamoyl]indol-3-yl]-2-N-[(3-chloro-2-fluorophenyl)methyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]indol-3-yl]-2-oxoethyl]-2,3-dihydroindole-1,2-dicarboxamide

1-N-[1-[[[2-[(1-acetylindol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carbonyl]-[(3-chloro-2-fluorophenyl)methyl]amino]carbamoyl]indol-3-yl]-2-N-[(3-chloro-2-fluorophenyl)methyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]indol-3-yl]-2-oxoethyl]-2,3-dihydroindole-1,2-dicarboxamide (PubChem CID 123469829) has the molecular formula C77H67Cl3F4N12O9 and a molecular weight of 1486.81 g/mol. Its IUPAC name is 1-N-[1-[[[2-[(1-acetylindol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carbonyl]-[(3-chloro-2-fluorophenyl)methyl]amino]carbamoyl]indol-3-yl]-2-N-[(3-chloro-2-fluorophenyl)methyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]indol-3-yl]-2-oxoethyl]-2,3-dihydroindole-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N-[1-[[[2-[(1-acetylindol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carbonyl]-[(3-chloro-2-fluorophenyl)methyl]amino]carbamoyl]indol-3-yl]-2-N-[(3-chloro-2-fluorophenyl)methyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]indol-3-yl]-2-oxoethyl]-2,3-dihydroindole-1,2-dicarboxamide
PubChem CID123469829
Molecular FormulaC77H67Cl3F4N12O9
Molecular Weight1486.81 g/mol
Exact Mass1484.42
IUPAC Name1-N-[1-[[[2-[(1-acetylindol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carbonyl]-[(3-chloro-2-fluorophenyl)methyl]amino]carbamoyl]indol-3-yl]-2-N-[(3-chloro-2-fluorophenyl)methyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]indol-3-yl]-2-oxoethyl]-2,3-dihydroindole-1,2-dicarboxamide
SMILESCC(=O)n1cc(NC(=O)C2CC(F)CN2C(=O)N(Cc2cccc(Cl)c2F)NC(=O)n2cc(NC(=O)N3c4ccccc4C(CC(=O)c4cn(CC(=O)N5C(C(=O)NCc6cccc(Cl)c6F)CC6CCCCC65)c5ccccc45)C3C(=O)NCc3cccc(Cl)c3F)c3ccccc32)c2ccccc21
InChIInChI=1S/C77H67Cl3F4N12O9/c1-42(97)91-39-57(50-21-5-9-28-61(50)91)87-73(101)64-32-47(81)37-93(64)77(105)94(36-46-18-14-25-56(80)70(46)84)89-76(104)92-40-58(51-22-6-10-29-62(51)92)88-75(103)96-63-30-11-4-19-48(63)52(71(96)74(102)86-35-45-17-13-24-55(79)69(45)83)33-66(98)53-38-90(60-27-8-3-20-49(53)60)41-67(99)95-59-26-7-2-15-43(59)31-65(95)72(100)85-34-44-16-12-23-54(78)68(44)82/h3-6,8-14,16-25,27-30,38-40,43,47,52,59,64-65,71H,2,7,15,26,31-37,41H2,1H3,(H,85,100)(H,86,102)(H,87,101)(H,88,103)(H,89,104)
InChIKeyOYMMVLZPEHMXDL-UHFFFAOYSA-N
XLogP14.30
TPSA241.53 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001486.81
LogP ≤ 514.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-N-[1-[[[2-[(1-acetylindol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carbonyl]-[(3-chloro-2-fluorophenyl)methyl]amino]carbamoyl]indol-3-yl]-2-N-[(3-chloro-2-fluorophenyl)methyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]indol-3-yl]-2-oxoethyl]-2,3-dihydroindole-1,2-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-N-[1-[[[2-[(1-acetylindol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carbonyl]-[(3-chloro-2-fluorophenyl)methyl]amino]carbamoyl]indol-3-yl]-2-N-[(3-chloro-2-fluorophenyl)methyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]indol-3-yl]-2-oxoethyl]-2,3-dihydroindole-1,2-dicarboxamide?
The IUPAC name of 1-N-[1-[[[2-[(1-acetylindol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carbonyl]-[(3-chloro-2-fluorophenyl)methyl]amino]carbamoyl]indol-3-yl]-2-N-[(3-chloro-2-fluorophenyl)methyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]indol-3-yl]-2-oxoethyl]-2,3-dihydroindole-1,2-dicarboxamide (CID 123469829) is 1-N-[1-[[[2-[(1-acetylindol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carbonyl]-[(3-chloro-2-fluorophenyl)methyl]amino]carbamoyl]indol-3-yl]-2-N-[(3-chloro-2-fluorophenyl)methyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]indol-3-yl]-2-oxoethyl]-2,3-dihydroindole-1,2-dicarboxamide.
What is the SMILES notation for 1-N-[1-[[[2-[(1-acetylindol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carbonyl]-[(3-chloro-2-fluorophenyl)methyl]amino]carbamoyl]indol-3-yl]-2-N-[(3-chloro-2-fluorophenyl)methyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]indol-3-yl]-2-oxoethyl]-2,3-dihydroindole-1,2-dicarboxamide?
The canonical SMILES for 1-N-[1-[[[2-[(1-acetylindol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carbonyl]-[(3-chloro-2-fluorophenyl)methyl]amino]carbamoyl]indol-3-yl]-2-N-[(3-chloro-2-fluorophenyl)methyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]indol-3-yl]-2-oxoethyl]-2,3-dihydroindole-1,2-dicarboxamide is CC(=O)n1cc(NC(=O)C2CC(F)CN2C(=O)N(Cc2cccc(Cl)c2F)NC(=O)n2cc(NC(=O)N3c4ccccc4C(CC(=O)c4cn(CC(=O)N5C(C(=O)NCc6cccc(Cl)c6F)CC6CCCCC65)c5ccccc45)C3C(=O)NCc3cccc(Cl)c3F)c3ccccc32)c2ccccc21.
What is the InChIKey of 1-N-[1-[[[2-[(1-acetylindol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carbonyl]-[(3-chloro-2-fluorophenyl)methyl]amino]carbamoyl]indol-3-yl]-2-N-[(3-chloro-2-fluorophenyl)methyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]indol-3-yl]-2-oxoethyl]-2,3-dihydroindole-1,2-dicarboxamide?
The InChIKey is OYMMVLZPEHMXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H67Cl3F4N12O9/c1-42(97)91-39-57(50-21-5-9-28-61(50)91)87-73(101)64-32-47(81)37-93(64)77(105)94(36-46-18-14-25-56(80)70(46)84)89-76(104)92-40-58(51-22-6-10-29-62(51)92)88-75(103)96-63-30-11-4-19-48(63)52(71(96)74(102)86-35-45-17-13-24-55(79)69(45)83)33-66(98)53-38-90(60-27-8-3-20-49(53)60)41-67(99)95-59-26-7-2-15-43(59)31-65(95)72(100)85-34-44-16-12-23-54(78)68(44)82/h3-6,8-14,16-25,27-30,38-40,43,47,52,59,64-65,71H,2,7,15,26,31-37,41H2,1H3,(H,85,100)(H,86,102)(H,87,101)(H,88,103)(H,89,104).
What are the key properties of 1-N-[1-[[[2-[(1-acetylindol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carbonyl]-[(3-chloro-2-fluorophenyl)methyl]amino]carbamoyl]indol-3-yl]-2-N-[(3-chloro-2-fluorophenyl)methyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]indol-3-yl]-2-oxoethyl]-2,3-dihydroindole-1,2-dicarboxamide?
1-N-[1-[[[2-[(1-acetylindol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carbonyl]-[(3-chloro-2-fluorophenyl)methyl]amino]carbamoyl]indol-3-yl]-2-N-[(3-chloro-2-fluorophenyl)methyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]indol-3-yl]-2-oxoethyl]-2,3-dihydroindole-1,2-dicarboxamide has a molecular weight of 1486.81 g/mol, XLogP of 14.30, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[1-[[[2-[(1-acetylindol-3-yl)carbamoyl]-4-fluoropyrrolidine-1-carbonyl]-[(3-chloro-2-fluorophenyl)methyl]amino]carbamoyl]indol-3-yl]-2-N-[(3-chloro-2-fluorophenyl)methyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]indol-3-yl]-2-oxoethyl]-2,3-dihydroindole-1,2-dicarboxamide is sourced from PubChem (CID 123469829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).