(2R)-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-(pyrazol-1-ylmethyl)-3H-indol-2-ylidene]benzamide;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

C120H143N21O10 — CID 158836105

IUPAC(2R)-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-(pyrazol-1-ylmethyl)-3H-indol-2-ylidene]benzamide;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
SMILESCc1ccc(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(Cn4cccn4)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
InChIInChI=1S/C32H40N4O4.C30H35N5O2.2C29H34N6O2/c1-20(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;1-20(2)32-29(36)24-11-13-26(14-12-24)35-27-17-22(19-34-16-4-15-31-34)7-10-25(27)18-28(35)33-30(37)23-8-5-21(3)6-9-23;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/h6-11,17,20,24,26-27H,4-5,12-16,18-19H2,1-3H3,(H,33,37)(H,39,40);4-10,15-17,20,24,26H,11-14,18-19H2,1-3H3,(H,32,36);2*4-9,14,17-19,23,25H,10-13,15-16H2,1-3H3,(H,32,36)/b34-29+;33-28+;2*33-27+/t24?,26?,27-;;;/m1.../s1
InChIKeyIXQTUBFVZRTNFV-VYDFXTKNSA-N
MW2039.60 g/mol
LogP18.29
Rot. Bonds25

About (2R)-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-(pyrazol-1-ylmethyl)-3H-indol-2-ylidene]benzamide;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;4-methyl-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-(pyrazol-1-ylmethyl)-3H-indol-2-ylidene]benzamide;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 158836105) has the molecular formula C120H143N21O10 and a molecular weight of 2039.60 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;4-methyl-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-(pyrazol-1-ylmethyl)-3H-indol-2-ylidene]benzamide;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;4-methyl-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-(pyrazol-1-ylmethyl)-3H-indol-2-ylidene]benzamide;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 CID158836105
Molecular FormulaC120H143N21O10
Molecular Weight2039.60 g/mol
Exact Mass2038.13
IUPAC Name(2R)-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-(pyrazol-1-ylmethyl)-3H-indol-2-ylidene]benzamide;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
SMILESCc1ccc(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(Cn4cccn4)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
InChIInChI=1S/C32H40N4O4.C30H35N5O2.2C29H34N6O2/c1-20(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;1-20(2)32-29(36)24-11-13-26(14-12-24)35-27-17-22(19-34-16-4-15-31-34)7-10-25(27)18-28(35)33-30(37)23-8-5-21(3)6-9-23;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/h6-11,17,20,24,26-27H,4-5,12-16,18-19H2,1-3H3,(H,33,37)(H,39,40);4-10,15-17,20,24,26H,11-14,18-19H2,1-3H3,(H,32,36);2*4-9,14,17-19,23,25H,10-13,15-16H2,1-3H3,(H,32,36)/b34-29+;33-28+;2*33-27+/t24?,26?,27-;;;/m1.../s1
InChIKeyIXQTUBFVZRTNFV-VYDFXTKNSA-N
XLogP18.29
TPSA366.86 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002039.60
LogP ≤ 518.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (2R)-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-(pyrazol-1-ylmethyl)-3H-indol-2-ylidene]benzamide;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 with MolForge

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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;4-methyl-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-(pyrazol-1-ylmethyl)-3H-indol-2-ylidene]benzamide;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;4-methyl-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-(pyrazol-1-ylmethyl)-3H-indol-2-ylidene]benzamide;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 158836105) is (2R)-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-(pyrazol-1-ylmethyl)-3H-indol-2-ylidene]benzamide;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;4-methyl-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-(pyrazol-1-ylmethyl)-3H-indol-2-ylidene]benzamide;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;4-methyl-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-(pyrazol-1-ylmethyl)-3H-indol-2-ylidene]benzamide;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(Cn4cccn4)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;4-methyl-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-(pyrazol-1-ylmethyl)-3H-indol-2-ylidene]benzamide;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 IXQTUBFVZRTNFV-VYDFXTKNSA-N. The full InChI is InChI=1S/C32H40N4O4.C30H35N5O2.2C29H34N6O2/c1-20(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;1-20(2)32-29(36)24-11-13-26(14-12-24)35-27-17-22(19-34-16-4-15-31-34)7-10-25(27)18-28(35)33-30(37)23-8-5-21(3)6-9-23;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/h6-11,17,20,24,26-27H,4-5,12-16,18-19H2,1-3H3,(H,33,37)(H,39,40);4-10,15-17,20,24,26H,11-14,18-19H2,1-3H3,(H,32,36);2*4-9,14,17-19,23,25H,10-13,15-16H2,1-3H3,(H,32,36)/b34-29+;33-28+;2*33-27+/t24?,26?,27-;;;/m1.../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;4-methyl-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-(pyrazol-1-ylmethyl)-3H-indol-2-ylidene]benzamide;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;4-methyl-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-(pyrazol-1-ylmethyl)-3H-indol-2-ylidene]benzamide;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 2039.60 g/mol, XLogP of 18.29, 25 rotatable bonds, 5 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;4-methyl-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-(pyrazol-1-ylmethyl)-3H-indol-2-ylidene]benzamide;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 158836105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).