(2R)-1-[[2-(4-methylbenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[[2-(4-methylbenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]pyrrolidine-2-carboxylic acid;4-methyl-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-(1,2,4-triazol-1-ylmethyl)-3H-indol-2-ylidene]benzamide;4-methyl-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-(1,2,4-triazol-4-ylmethyl)-3H-indol-2-ylidene]benzamide

C122H148N20O12 — CID 158704486

About (2R)-1-[[2-(4-methylbenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[[2-(4-methylbenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]pyrrolidine-2-carboxylic acid;4-methyl-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-(1,2,4-triazol-1-ylmethyl)-3H-indol-2-ylidene]benzamide;4-methyl-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-(1,2,4-triazol-4-ylmethyl)-3H-indol-2-ylidene]benzamide

(2R)-1-[[2-(4-methylbenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[[2-(4-methylbenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]pyrrolidine-2-carboxylic acid;4-methyl-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-(1,2,4-triazol-1-ylmethyl)-3H-indol-2-ylidene]benzamide;4-methyl-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-(1,2,4-triazol-4-ylmethyl)-3H-indol-2-ylidene]benzamide (PubChem CID 158704486) has the molecular formula C122H148N20O12 and a molecular weight of 2086.65 g/mol. Its IUPAC name is (2R)-1-[[2-(4-methylbenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[[2-(4-methylbenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]pyrrolidine-2-carboxylic acid;4-methyl-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-(1,2,4-triazol-1-ylmethyl)-3H-indol-2-ylidene]benzamide;4-methyl-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-(1,2,4-triazol-4-ylmethyl)-3H-indol-2-ylidene]benzamide.

Molecular Properties

• Compound Name: (2R)-1-[[2-(4-methylbenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[[2-(4-methylbenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]pyrrolidine-2-carboxylic acid;4-methyl-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-(1,2,4-triazol-1-ylmethyl)-3H-indol-2-ylidene]benzamide;4-methyl-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-(1,2,4-triazol-4-ylmethyl)-3H-indol-2-ylidene]benzamide
• PubChem CID: 158704486
• Molecular Formula: C122H148N20O12
• Molecular Weight: 2086.65 g/mol
• Exact Mass: 2085.16
• IUPAC Name: (2R)-1-[[2-(4-methylbenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[[2-(4-methylbenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]pyrrolidine-2-carboxylic acid;4-methyl-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-(1,2,4-triazol-1-ylmethyl)-3H-indol-2-ylidene]benzamide;4-methyl-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-(1,2,4-triazol-4-ylmethyl)-3H-indol-2-ylidene]benzamide
• SMILES: Cc1ccc(C(=O)/N=C2\Cc3ccc(CN4CCC[C@@H]4C(=O)O)cc3N2C2CCC(C(=O)NC(C)C)CC2)cc1.Cc1ccc(C(=O)/N=C2\Cc3ccc(CN4CCC[C@H]4C(=O)O)cc3N2C2CCC(C(=O)NC(C)C)CC2)cc1.Cc1ccc(C(=O)/N=C2\Cc3ccc(Cn4cncn4)cc3N2C2CCC(C(=O)NC(C)C)CC2)cc1.Cc1ccc(C(=O)/N=C2\Cc3ccc(Cn4cnnc4)cc3N2C2CCC(C(=O)NC(C)C)CC2)cc1
• InChI: InChI=1S/2C32H40N4O4.2C29H34N6O2/c2*1-20(2)33-30(37)24-12-14-26(15-13-24)36-28-17-22(19-35-16-4-5-27(35)32(39)40)8-11-25(28)18-29(36)34-31(38)23-9-6-21(3)7-10-23;1-19(2)32-28(36)23-10-12-25(13-11-23)35-26-14-21(16-34-17-30-31-18-34)6-9-24(26)15-27(35)33-29(37)22-7-4-20(3)5-8-22;1-19(2)32-28(36)23-10-12-25(13-11-23)35-26-14-21(16-34-18-30-17-31-34)6-9-24(26)15-27(35)33-29(37)22-7-4-20(3)5-8-22/h2*6-11,17,20,24,26-27H,4-5,12-16,18-19H2,1-3H3,(H,33,37)(H,39,40);2*4-9,14,17-19,23,25H,10-13,15-16H2,1-3H3,(H,32,36)/b2*34-29+;2*33-27+/t2*24?,26?,27-;;/m10../s1
• InChIKey: IHYGRBRQHQPQRZ-CHYREOESSA-N
• XLogP: 18.10
• TPSA: 389.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2086.65
LogP ≤ 5	18.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[2-(4-methylbenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[[2-(4-methylbenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]pyrrolidine-2-carboxylic acid;4-methyl-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-(1,2,4-triazol-1-ylmethyl)-3H-indol-2-ylidene]benzamide;4-methyl-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-(1,2,4-triazol-4-ylmethyl)-3H-indol-2-ylidene]benzamide?

The IUPAC name of (2R)-1-[[2-(4-methylbenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[[2-(4-methylbenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]pyrrolidine-2-carboxylic acid;4-methyl-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-(1,2,4-triazol-1-ylmethyl)-3H-indol-2-ylidene]benzamide;4-methyl-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-(1,2,4-triazol-4-ylmethyl)-3H-indol-2-ylidene]benzamide (CID 158704486) is (2R)-1-[[2-(4-methylbenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[[2-(4-methylbenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]pyrrolidine-2-carboxylic acid;4-methyl-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-(1,2,4-triazol-1-ylmethyl)-3H-indol-2-ylidene]benzamide;4-methyl-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-(1,2,4-triazol-4-ylmethyl)-3H-indol-2-ylidene]benzamide.

What is the SMILES notation for (2R)-1-[[2-(4-methylbenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[[2-(4-methylbenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]pyrrolidine-2-carboxylic acid;4-methyl-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-(1,2,4-triazol-1-ylmethyl)-3H-indol-2-ylidene]benzamide;4-methyl-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-(1,2,4-triazol-4-ylmethyl)-3H-indol-2-ylidene]benzamide?

The canonical SMILES for (2R)-1-[[2-(4-methylbenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[[2-(4-methylbenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]pyrrolidine-2-carboxylic acid;4-methyl-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-(1,2,4-triazol-1-ylmethyl)-3H-indol-2-ylidene]benzamide;4-methyl-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-(1,2,4-triazol-4-ylmethyl)-3H-indol-2-ylidene]benzamide is Cc1ccc(C(=O)/N=C2\Cc3ccc(CN4CCC[C@@H]4C(=O)O)cc3N2C2CCC(C(=O)NC(C)C)CC2)cc1.Cc1ccc(C(=O)/N=C2\Cc3ccc(CN4CCC[C@H]4C(=O)O)cc3N2C2CCC(C(=O)NC(C)C)CC2)cc1.Cc1ccc(C(=O)/N=C2\Cc3ccc(Cn4cncn4)cc3N2C2CCC(C(=O)NC(C)C)CC2)cc1.Cc1ccc(C(=O)/N=C2\Cc3ccc(Cn4cnnc4)cc3N2C2CCC(C(=O)NC(C)C)CC2)cc1.

What is the InChIKey of (2R)-1-[[2-(4-methylbenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[[2-(4-methylbenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]pyrrolidine-2-carboxylic acid;4-methyl-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-(1,2,4-triazol-1-ylmethyl)-3H-indol-2-ylidene]benzamide;4-methyl-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-(1,2,4-triazol-4-ylmethyl)-3H-indol-2-ylidene]benzamide?

The InChIKey is IHYGRBRQHQPQRZ-CHYREOESSA-N. The full InChI is InChI=1S/2C32H40N4O4.2C29H34N6O2/c2*1-20(2)33-30(37)24-12-14-26(15-13-24)36-28-17-22(19-35-16-4-5-27(35)32(39)40)8-11-25(28)18-29(36)34-31(38)23-9-6-21(3)7-10-23;1-19(2)32-28(36)23-10-12-25(13-11-23)35-26-14-21(16-34-17-30-31-18-34)6-9-24(26)15-27(35)33-29(37)22-7-4-20(3)5-8-22;1-19(2)32-28(36)23-10-12-25(13-11-23)35-26-14-21(16-34-18-30-17-31-34)6-9-24(26)15-27(35)33-29(37)22-7-4-20(3)5-8-22/h2*6-11,17,20,24,26-27H,4-5,12-16,18-19H2,1-3H3,(H,33,37)(H,39,40);2*4-9,14,17-19,23,25H,10-13,15-16H2,1-3H3,(H,32,36)/b2*34-29+;2*33-27+/t2*24?,26?,27-;;/m10../s1.

What are the key properties of (2R)-1-[[2-(4-methylbenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[[2-(4-methylbenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]pyrrolidine-2-carboxylic acid;4-methyl-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-(1,2,4-triazol-1-ylmethyl)-3H-indol-2-ylidene]benzamide;4-methyl-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-(1,2,4-triazol-4-ylmethyl)-3H-indol-2-ylidene]benzamide?

(2R)-1-[[2-(4-methylbenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[[2-(4-methylbenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]pyrrolidine-2-carboxylic acid;4-methyl-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-(1,2,4-triazol-1-ylmethyl)-3H-indol-2-ylidene]benzamide;4-methyl-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-(1,2,4-triazol-4-ylmethyl)-3H-indol-2-ylidene]benzamide has a molecular weight of 2086.65 g/mol, XLogP of 18.10, 26 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[[2-(4-methylbenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[[2-(4-methylbenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]pyrrolidine-2-carboxylic acid;4-methyl-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-(1,2,4-triazol-1-ylmethyl)-3H-indol-2-ylidene]benzamide;4-methyl-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-(1,2,4-triazol-4-ylmethyl)-3H-indol-2-ylidene]benzamide is sourced from PubChem (CID 158704486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).