N-[6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;N-[6-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;N-[6-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;4-methyl-N-[6-[(3-oxopiperazin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide

C130H173N19O13S — CID 159671769

IUPACN-[6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;N-[6-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;N-[6-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;4-methyl-N-[6-[(3-oxopiperazin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide
SMILESCc1ccc(C(=O)/N=C2\Cc3ccc(CN4CCN(CC(C)(C)O)CC4)cc3N2C2CCC(C(=O)NC(C)C)CC2)cc1.Cc1ccc(C(=O)/N=C2\Cc3ccc(CN4CCN(CCO)CC4)cc3N2C2CCC(C(=O)NC(C)C)CC2)cc1.Cc1ccc(C(=O)/N=C2\Cc3ccc(CN4CCNC(=O)C4)cc3N2C2CCC(C(=O)NC(C)C)CC2)cc1.Cc1ccc(C(=O)/N=C2\Cc3ccc(CN4CCS(=O)(=O)CC4)cc3N2C2CCC(C(=O)NC(C)C)CC2)cc1
InChIInChI=1S/C35H49N5O3.C33H45N5O3.C31H39N5O3.C31H40N4O4S/c1-24(2)36-33(41)28-12-14-30(15-13-28)40-31-20-26(22-38-16-18-39(19-17-38)23-35(4,5)43)8-11-29(31)21-32(40)37-34(42)27-9-6-25(3)7-10-27;1-23(2)34-32(40)27-10-12-29(13-11-27)38-30-20-25(22-37-16-14-36(15-17-37)18-19-39)6-9-28(30)21-31(38)35-33(41)26-7-4-24(3)5-8-26;1-20(2)33-30(38)24-10-12-26(13-11-24)36-27-16-22(18-35-15-14-32-29(37)19-35)6-9-25(27)17-28(36)34-31(39)23-7-4-21(3)5-8-23;1-21(2)32-30(36)25-10-12-27(13-11-25)35-28-18-23(20-34-14-16-40(38,39)17-15-34)6-9-26(28)19-29(35)33-31(37)24-7-4-22(3)5-8-24/h6-11,20,24,28,30,43H,12-19,21-23H2,1-5H3,(H,36,41);4-9,20,23,27,29,39H,10-19,21-22H2,1-3H3,(H,34,40);4-9,16,20,24,26H,10-15,17-19H2,1-3H3,(H,32,37)(H,33,38);4-9,18,21,25,27H,10-17,19-20H2,1-3H3,(H,32,36)/b37-32+;35-31+;34-28+;33-29+
InChIKeyMUBYYZQWOJJJLA-KMTASAKHSA-N
MW2242.00 g/mol
LogP15.88
Rot. Bonds28

About N-[6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;N-[6-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;N-[6-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;4-methyl-N-[6-[(3-oxopiperazin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide

N-[6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;N-[6-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;N-[6-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;4-methyl-N-[6-[(3-oxopiperazin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide (PubChem CID 159671769) has the molecular formula C130H173N19O13S and a molecular weight of 2242.00 g/mol. Its IUPAC name is N-[6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;N-[6-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;N-[6-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;4-methyl-N-[6-[(3-oxopiperazin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide.

Molecular Properties

Compound NameN-[6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;N-[6-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;N-[6-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;4-methyl-N-[6-[(3-oxopiperazin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide
PubChem CID159671769
Molecular FormulaC130H173N19O13S
Molecular Weight2242.00 g/mol
Exact Mass2240.32
IUPAC NameN-[6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;N-[6-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;N-[6-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;4-methyl-N-[6-[(3-oxopiperazin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide
SMILESCc1ccc(C(=O)/N=C2\Cc3ccc(CN4CCN(CC(C)(C)O)CC4)cc3N2C2CCC(C(=O)NC(C)C)CC2)cc1.Cc1ccc(C(=O)/N=C2\Cc3ccc(CN4CCN(CCO)CC4)cc3N2C2CCC(C(=O)NC(C)C)CC2)cc1.Cc1ccc(C(=O)/N=C2\Cc3ccc(CN4CCNC(=O)C4)cc3N2C2CCC(C(=O)NC(C)C)CC2)cc1.Cc1ccc(C(=O)/N=C2\Cc3ccc(CN4CCS(=O)(=O)CC4)cc3N2C2CCC(C(=O)NC(C)C)CC2)cc1
InChIInChI=1S/C35H49N5O3.C33H45N5O3.C31H39N5O3.C31H40N4O4S/c1-24(2)36-33(41)28-12-14-30(15-13-28)40-31-20-26(22-38-16-18-39(19-17-38)23-35(4,5)43)8-11-29(31)21-32(40)37-34(42)27-9-6-25(3)7-10-27;1-23(2)34-32(40)27-10-12-29(13-11-27)38-30-20-25(22-37-16-14-36(15-17-37)18-19-39)6-9-28(30)21-31(38)35-33(41)26-7-4-24(3)5-8-26;1-20(2)33-30(38)24-10-12-26(13-11-24)36-27-16-22(18-35-15-14-32-29(37)19-35)6-9-25(27)17-28(36)34-31(39)23-7-4-21(3)5-8-23;1-21(2)32-30(36)25-10-12-27(13-11-25)35-28-18-23(20-34-14-16-40(38,39)17-15-34)6-9-26(28)19-29(35)33-31(37)24-7-4-22(3)5-8-24/h6-11,20,24,28,30,43H,12-19,21-23H2,1-5H3,(H,36,41);4-9,20,23,27,29,39H,10-19,21-22H2,1-3H3,(H,34,40);4-9,16,20,24,26H,10-15,17-19H2,1-3H3,(H,32,37)(H,33,38);4-9,18,21,25,27H,10-17,19-20H2,1-3H3,(H,32,36)/b37-32+;35-31+;34-28+;33-29+
InChIKeyMUBYYZQWOJJJLA-KMTASAKHSA-N
XLogP15.88
TPSA370.22 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds28
Heavy Atoms163
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002242.00
LogP ≤ 515.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze N-[6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;N-[6-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;N-[6-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;4-methyl-N-[6-[(3-oxopiperazin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;N-[6-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;N-[6-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;4-methyl-N-[6-[(3-oxopiperazin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide?
The IUPAC name of N-[6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;N-[6-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;N-[6-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;4-methyl-N-[6-[(3-oxopiperazin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide (CID 159671769) is N-[6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;N-[6-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;N-[6-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;4-methyl-N-[6-[(3-oxopiperazin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide.
What is the SMILES notation for N-[6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;N-[6-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;N-[6-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;4-methyl-N-[6-[(3-oxopiperazin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide?
The canonical SMILES for N-[6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;N-[6-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;N-[6-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;4-methyl-N-[6-[(3-oxopiperazin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide is Cc1ccc(C(=O)/N=C2\Cc3ccc(CN4CCN(CC(C)(C)O)CC4)cc3N2C2CCC(C(=O)NC(C)C)CC2)cc1.Cc1ccc(C(=O)/N=C2\Cc3ccc(CN4CCN(CCO)CC4)cc3N2C2CCC(C(=O)NC(C)C)CC2)cc1.Cc1ccc(C(=O)/N=C2\Cc3ccc(CN4CCNC(=O)C4)cc3N2C2CCC(C(=O)NC(C)C)CC2)cc1.Cc1ccc(C(=O)/N=C2\Cc3ccc(CN4CCS(=O)(=O)CC4)cc3N2C2CCC(C(=O)NC(C)C)CC2)cc1.
What is the InChIKey of N-[6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;N-[6-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;N-[6-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;4-methyl-N-[6-[(3-oxopiperazin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide?
The InChIKey is MUBYYZQWOJJJLA-KMTASAKHSA-N. The full InChI is InChI=1S/C35H49N5O3.C33H45N5O3.C31H39N5O3.C31H40N4O4S/c1-24(2)36-33(41)28-12-14-30(15-13-28)40-31-20-26(22-38-16-18-39(19-17-38)23-35(4,5)43)8-11-29(31)21-32(40)37-34(42)27-9-6-25(3)7-10-27;1-23(2)34-32(40)27-10-12-29(13-11-27)38-30-20-25(22-37-16-14-36(15-17-37)18-19-39)6-9-28(30)21-31(38)35-33(41)26-7-4-24(3)5-8-26;1-20(2)33-30(38)24-10-12-26(13-11-24)36-27-16-22(18-35-15-14-32-29(37)19-35)6-9-25(27)17-28(36)34-31(39)23-7-4-21(3)5-8-23;1-21(2)32-30(36)25-10-12-27(13-11-25)35-28-18-23(20-34-14-16-40(38,39)17-15-34)6-9-26(28)19-29(35)33-31(37)24-7-4-22(3)5-8-24/h6-11,20,24,28,30,43H,12-19,21-23H2,1-5H3,(H,36,41);4-9,20,23,27,29,39H,10-19,21-22H2,1-3H3,(H,34,40);4-9,16,20,24,26H,10-15,17-19H2,1-3H3,(H,32,37)(H,33,38);4-9,18,21,25,27H,10-17,19-20H2,1-3H3,(H,32,36)/b37-32+;35-31+;34-28+;33-29+.
What are the key properties of N-[6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;N-[6-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;N-[6-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;4-methyl-N-[6-[(3-oxopiperazin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide?
N-[6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;N-[6-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;N-[6-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;4-methyl-N-[6-[(3-oxopiperazin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide has a molecular weight of 2242.00 g/mol, XLogP of 15.88, 28 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;N-[6-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;N-[6-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;4-methyl-N-[6-[(3-oxopiperazin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide is sourced from PubChem (CID 159671769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).