N-[6-(4-hydroxy-4-methylpentyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;triethyl-[[2-(4-methylbenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]azanium

C65H90N7O5+ — CID 157096725

IUPACN-[6-(4-hydroxy-4-methylpentyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;triethyl-[[2-(4-methylbenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]azanium
SMILESCC[N+](CC)(CC)Cc1ccc2c(c1)N(C1CCC(C(=O)NC(C)C)CC1)/C(=N/C(=O)c1ccc(C)cc1)C2.Cc1ccc(C(=O)/N=C2\Cc3ccc(CCCC(C)(C)O)cc3N2C2CCC(C(=O)NC(C)C)CC2)cc1
InChIInChI=1S/C33H46N4O2.C32H43N3O3/c1-7-37(8-2,9-3)22-25-12-15-28-21-31(35-33(39)26-13-10-24(6)11-14-26)36(30(28)20-25)29-18-16-27(17-19-29)32(38)34-23(4)5;1-21(2)33-30(36)25-14-16-27(17-15-25)35-28-19-23(7-6-18-32(4,5)38)10-13-26(28)20-29(35)34-31(37)24-11-8-22(3)9-12-24/h10-15,20,23,27,29H,7-9,16-19,21-22H2,1-6H3;8-13,19,21,25,27,38H,6-7,14-18,20H2,1-5H3,(H,33,36)/p+1/b35-31+;34-29+
InChIKeyAFHILNHAUJHFGO-KIKSCTEUSA-O
MW1049.48 g/mol
LogP11.83
Rot. Bonds17

About N-[6-(4-hydroxy-4-methylpentyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;triethyl-[[2-(4-methylbenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]azanium

N-[6-(4-hydroxy-4-methylpentyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;triethyl-[[2-(4-methylbenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]azanium (PubChem CID 157096725) has the molecular formula C65H90N7O5+ and a molecular weight of 1049.48 g/mol. Its IUPAC name is N-[6-(4-hydroxy-4-methylpentyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;triethyl-[[2-(4-methylbenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]azanium.

Molecular Properties

Compound NameN-[6-(4-hydroxy-4-methylpentyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;triethyl-[[2-(4-methylbenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]azanium
PubChem CID157096725
Molecular FormulaC65H90N7O5+
Molecular Weight1049.48 g/mol
Exact Mass1048.70
IUPAC NameN-[6-(4-hydroxy-4-methylpentyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;triethyl-[[2-(4-methylbenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]azanium
SMILESCC[N+](CC)(CC)Cc1ccc2c(c1)N(C1CCC(C(=O)NC(C)C)CC1)/C(=N/C(=O)c1ccc(C)cc1)C2.Cc1ccc(C(=O)/N=C2\Cc3ccc(CCCC(C)(C)O)cc3N2C2CCC(C(=O)NC(C)C)CC2)cc1
InChIInChI=1S/C33H46N4O2.C32H43N3O3/c1-7-37(8-2,9-3)22-25-12-15-28-21-31(35-33(39)26-13-10-24(6)11-14-26)36(30(28)20-25)29-18-16-27(17-19-29)32(38)34-23(4)5;1-21(2)33-30(36)25-14-16-27(17-15-25)35-28-19-23(7-6-18-32(4,5)38)10-13-26(28)20-29(35)34-31(37)24-11-8-22(3)9-12-24/h10-15,20,23,27,29H,7-9,16-19,21-22H2,1-6H3;8-13,19,21,25,27,38H,6-7,14-18,20H2,1-5H3,(H,33,36)/p+1/b35-31+;34-29+
InChIKeyAFHILNHAUJHFGO-KIKSCTEUSA-O
XLogP11.83
TPSA143.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001049.48
LogP ≤ 511.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze N-[6-(4-hydroxy-4-methylpentyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;triethyl-[[2-(4-methylbenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]azanium with MolForge

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Related Compounds

4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(piperidine-1-carbonyl)cyclohexyl]-3H-indol-2-ylidene]benzamide
CID 146779959
4-fluoro-N-[6-[[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide
CID 146959510
(2S)-1-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]pyrrolidine-2-carboxamide
CID 147193337
triethyl-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]azanium
CID 147742732
N-[1-(4-carbamoylcyclohexyl)-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-3-fluorobenzamide
CID 147897965
4-fluoro-N-[1-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]cyclohexyl]-6-(morpholin-4-ylmethyl)-3H-indol-2-ylidene]benzamide
CID 147979358
N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-3-(trifluoromethyl)benzamide
CID 148278650
4-fluoro-N-[1-[4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]benzamide
CID 148460944
4-cyano-3-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide
CID 148573119
4-fluoro-N-[6-(4-hydroxy-4-methylpentyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide
CID 148599316
3-cyano-5-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide
CID 148616023
4-fluoro-N-[6-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide
CID 148734564

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-hydroxy-4-methylpentyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;triethyl-[[2-(4-methylbenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]azanium?
The IUPAC name of N-[6-(4-hydroxy-4-methylpentyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;triethyl-[[2-(4-methylbenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]azanium (CID 157096725) is N-[6-(4-hydroxy-4-methylpentyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;triethyl-[[2-(4-methylbenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]azanium.
What is the SMILES notation for N-[6-(4-hydroxy-4-methylpentyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;triethyl-[[2-(4-methylbenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]azanium?
The canonical SMILES for N-[6-(4-hydroxy-4-methylpentyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;triethyl-[[2-(4-methylbenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]azanium is CC[N+](CC)(CC)Cc1ccc2c(c1)N(C1CCC(C(=O)NC(C)C)CC1)/C(=N/C(=O)c1ccc(C)cc1)C2.Cc1ccc(C(=O)/N=C2\Cc3ccc(CCCC(C)(C)O)cc3N2C2CCC(C(=O)NC(C)C)CC2)cc1.
What is the InChIKey of N-[6-(4-hydroxy-4-methylpentyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;triethyl-[[2-(4-methylbenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]azanium?
The InChIKey is AFHILNHAUJHFGO-KIKSCTEUSA-O. The full InChI is InChI=1S/C33H46N4O2.C32H43N3O3/c1-7-37(8-2,9-3)22-25-12-15-28-21-31(35-33(39)26-13-10-24(6)11-14-26)36(30(28)20-25)29-18-16-27(17-19-29)32(38)34-23(4)5;1-21(2)33-30(36)25-14-16-27(17-15-25)35-28-19-23(7-6-18-32(4,5)38)10-13-26(28)20-29(35)34-31(37)24-11-8-22(3)9-12-24/h10-15,20,23,27,29H,7-9,16-19,21-22H2,1-6H3;8-13,19,21,25,27,38H,6-7,14-18,20H2,1-5H3,(H,33,36)/p+1/b35-31+;34-29+.
What are the key properties of N-[6-(4-hydroxy-4-methylpentyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;triethyl-[[2-(4-methylbenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]azanium?
N-[6-(4-hydroxy-4-methylpentyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;triethyl-[[2-(4-methylbenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]azanium has a molecular weight of 1049.48 g/mol, XLogP of 11.83, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-hydroxy-4-methylpentyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;triethyl-[[2-(4-methylbenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]azanium is sourced from PubChem (CID 157096725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).