(2S,3aR,7aR)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;1-[2-[(2S,3aR,7aR)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]-6-hydroxyindazole-3-carboxamide;1-[2-[(2S,3aR,7aR)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide

C81H84Cl3F3N12O12 — CID 159605494

About (2S,3aR,7aR)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;1-[2-[(2S,3aR,7aR)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]-6-hydroxyindazole-3-carboxamide;1-[2-[(2S,3aR,7aR)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide

(2S,3aR,7aR)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;1-[2-[(2S,3aR,7aR)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]-6-hydroxyindazole-3-carboxamide;1-[2-[(2S,3aR,7aR)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide (PubChem CID 159605494) has the molecular formula C81H84Cl3F3N12O12 and a molecular weight of 1580.99 g/mol. Its IUPAC name is (2S,3aR,7aR)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;1-[2-[(2S,3aR,7aR)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]-6-hydroxyindazole-3-carboxamide;1-[2-[(2S,3aR,7aR)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide.

Molecular Properties

• Compound Name: (2S,3aR,7aR)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;1-[2-[(2S,3aR,7aR)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]-6-hydroxyindazole-3-carboxamide;1-[2-[(2S,3aR,7aR)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide
• PubChem CID: 159605494
• Molecular Formula: C81H84Cl3F3N12O12
• Molecular Weight: 1580.99 g/mol
• Exact Mass: 1578.53
• IUPAC Name: (2S,3aR,7aR)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;1-[2-[(2S,3aR,7aR)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]-6-hydroxyindazole-3-carboxamide;1-[2-[(2S,3aR,7aR)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide
• SMILES: CC(=O)c1cn(CC(=O)N2[C@@H]3CCCC[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(O)ccc12.NC(=O)c1cn(CC(=O)N2[C@@H]3CCCC[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(O)ccc12.NC(=O)c1nn(CC(=O)N2[C@@H]3CCCC[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(O)ccc12
• InChI: InChI=1S/C28H29ClFN3O4.C27H28ClFN4O4.C26H27ClFN5O4/c1-16(34)21-14-32(24-12-19(35)9-10-20(21)24)15-26(36)33-23-8-3-2-5-17(23)11-25(33)28(37)31-13-18-6-4-7-22(29)27(18)30;28-20-6-3-5-16(25(20)29)12-31-27(37)23-10-15-4-1-2-7-21(15)33(23)24(35)14-32-13-19(26(30)36)18-9-8-17(34)11-22(18)32;27-18-6-3-5-15(23(18)28)12-30-26(37)21-10-14-4-1-2-7-19(14)33(21)22(35)13-32-20-11-16(34)8-9-17(20)24(31-32)25(29)36/h4,6-7,9-10,12,14,17,23,25,35H,2-3,5,8,11,13,15H2,1H3,(H,31,37);3,5-6,8-9,11,13,15,21,23,34H,1-2,4,7,10,12,14H2,(H2,30,36)(H,31,37);3,5-6,8-9,11,14,19,21,34H,1-2,4,7,10,12-13H2,(H2,29,36)(H,30,37)/t17-,23-,25+;15-,21-,23+;14-,19-,21+/m111/s1
• InChIKey: MMAKSXNNGDBVOZ-ZPGHMZQJSA-N
• XLogP: 11.64
• TPSA: 339.85 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1580.99
LogP ≤ 5	11.64
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aR)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;1-[2-[(2S,3aR,7aR)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]-6-hydroxyindazole-3-carboxamide;1-[2-[(2S,3aR,7aR)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide?

The IUPAC name of (2S,3aR,7aR)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;1-[2-[(2S,3aR,7aR)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]-6-hydroxyindazole-3-carboxamide;1-[2-[(2S,3aR,7aR)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide (CID 159605494) is (2S,3aR,7aR)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;1-[2-[(2S,3aR,7aR)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]-6-hydroxyindazole-3-carboxamide;1-[2-[(2S,3aR,7aR)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide.

What is the SMILES notation for (2S,3aR,7aR)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;1-[2-[(2S,3aR,7aR)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]-6-hydroxyindazole-3-carboxamide;1-[2-[(2S,3aR,7aR)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide?

The canonical SMILES for (2S,3aR,7aR)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;1-[2-[(2S,3aR,7aR)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]-6-hydroxyindazole-3-carboxamide;1-[2-[(2S,3aR,7aR)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide is CC(=O)c1cn(CC(=O)N2[C@@H]3CCCC[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(O)ccc12.NC(=O)c1cn(CC(=O)N2[C@@H]3CCCC[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(O)ccc12.NC(=O)c1nn(CC(=O)N2[C@@H]3CCCC[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(O)ccc12.

What is the InChIKey of (2S,3aR,7aR)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;1-[2-[(2S,3aR,7aR)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]-6-hydroxyindazole-3-carboxamide;1-[2-[(2S,3aR,7aR)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide?

The InChIKey is MMAKSXNNGDBVOZ-ZPGHMZQJSA-N. The full InChI is InChI=1S/C28H29ClFN3O4.C27H28ClFN4O4.C26H27ClFN5O4/c1-16(34)21-14-32(24-12-19(35)9-10-20(21)24)15-26(36)33-23-8-3-2-5-17(23)11-25(33)28(37)31-13-18-6-4-7-22(29)27(18)30;28-20-6-3-5-16(25(20)29)12-31-27(37)23-10-15-4-1-2-7-21(15)33(23)24(35)14-32-13-19(26(30)36)18-9-8-17(34)11-22(18)32;27-18-6-3-5-15(23(18)28)12-30-26(37)21-10-14-4-1-2-7-19(14)33(21)22(35)13-32-20-11-16(34)8-9-17(20)24(31-32)25(29)36/h4,6-7,9-10,12,14,17,23,25,35H,2-3,5,8,11,13,15H2,1H3,(H,31,37);3,5-6,8-9,11,13,15,21,23,34H,1-2,4,7,10,12,14H2,(H2,30,36)(H,31,37);3,5-6,8-9,11,14,19,21,34H,1-2,4,7,10,12-13H2,(H2,29,36)(H,30,37)/t17-,23-,25+;15-,21-,23+;14-,19-,21+/m111/s1.

What are the key properties of (2S,3aR,7aR)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;1-[2-[(2S,3aR,7aR)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]-6-hydroxyindazole-3-carboxamide;1-[2-[(2S,3aR,7aR)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide?

(2S,3aR,7aR)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;1-[2-[(2S,3aR,7aR)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]-6-hydroxyindazole-3-carboxamide;1-[2-[(2S,3aR,7aR)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide has a molecular weight of 1580.99 g/mol, XLogP of 11.64, 18 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3aR,7aR)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;1-[2-[(2S,3aR,7aR)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]-6-hydroxyindazole-3-carboxamide;1-[2-[(2S,3aR,7aR)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxoethyl]-6-hydroxyindole-3-carboxamide is sourced from PubChem (CID 159605494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).