tert-butyl 4-[[(2S)-2-(4-acetylcyclohexyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;methane;4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid;4-[(2S)-1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetaldehyde

C85H127F3N6O13 — CID 159867776

IUPACtert-butyl 4-[[(2S)-2-(4-acetylcyclohexyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;methane;4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid;4-[(2S)-1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetaldehyde
SMILESC.C.C.COc1cc(C)c2[nH]ccc2c1CN1CCCC[C@H]1C1CCC(C(=O)O)CC1.COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1CN1CCCC[C@H]1C1CCC(C(=O)O)CC1.COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1CN1CCCC[C@H]1C1CCC(C(C)=O)CC1.O=CC(F)(F)F
InChIInChI=1S/C29H42N2O4.C28H40N2O5.C23H32N2O3.C2HF3O.3CH4/c1-19-17-26(34-6)24(23-14-16-31(27(19)23)28(33)35-29(3,4)5)18-30-15-8-7-9-25(30)22-12-10-21(11-13-22)20(2)32;1-18-16-24(34-5)22(21-13-15-30(25(18)21)27(33)35-28(2,3)4)17-29-14-7-6-8-23(29)19-9-11-20(12-10-19)26(31)32;1-15-13-21(28-2)19(18-10-11-24-22(15)18)14-25-12-4-3-5-20(25)16-6-8-17(9-7-16)23(26)27;3-2(4,5)1-6;;;/h14,16-17,21-22,25H,7-13,15,18H2,1-6H3;13,15-16,19-20,23H,6-12,14,17H2,1-5H3,(H,31,32);10-11,13,16-17,20,24H,3-9,12,14H2,1-2H3,(H,26,27);1H;3*1H4/t21?,22?,25-;19?,20?,23-;16?,17?,20-;;;;/m000..../s1
InChIKeyNRYIDQUQPOXECX-MSJSQKMSSA-N
MW1497.97 g/mol
LogP19.86
Rot. Bonds15

About tert-butyl 4-[[(2S)-2-(4-acetylcyclohexyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;methane;4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid;4-[(2S)-1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetaldehyde

tert-butyl 4-[[(2S)-2-(4-acetylcyclohexyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;methane;4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid;4-[(2S)-1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetaldehyde (PubChem CID 159867776) has the molecular formula C85H127F3N6O13 and a molecular weight of 1497.97 g/mol. Its IUPAC name is tert-butyl 4-[[(2S)-2-(4-acetylcyclohexyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;methane;4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid;4-[(2S)-1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Nametert-butyl 4-[[(2S)-2-(4-acetylcyclohexyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;methane;4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid;4-[(2S)-1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetaldehyde
PubChem CID159867776
Molecular FormulaC85H127F3N6O13
Molecular Weight1497.97 g/mol
Exact Mass1496.94
IUPAC Nametert-butyl 4-[[(2S)-2-(4-acetylcyclohexyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;methane;4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid;4-[(2S)-1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetaldehyde
SMILESC.C.C.COc1cc(C)c2[nH]ccc2c1CN1CCCC[C@H]1C1CCC(C(=O)O)CC1.COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1CN1CCCC[C@H]1C1CCC(C(=O)O)CC1.COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1CN1CCCC[C@H]1C1CCC(C(C)=O)CC1.O=CC(F)(F)F
InChIInChI=1S/C29H42N2O4.C28H40N2O5.C23H32N2O3.C2HF3O.3CH4/c1-19-17-26(34-6)24(23-14-16-31(27(19)23)28(33)35-29(3,4)5)18-30-15-8-7-9-25(30)22-12-10-21(11-13-22)20(2)32;1-18-16-24(34-5)22(21-13-15-30(25(18)21)27(33)35-28(2,3)4)17-29-14-7-6-8-23(29)19-9-11-20(12-10-19)26(31)32;1-15-13-21(28-2)19(18-10-11-24-22(15)18)14-25-12-4-3-5-20(25)16-6-8-17(9-7-16)23(26)27;3-2(4,5)1-6;;;/h14,16-17,21-22,25H,7-13,15,18H2,1-6H3;13,15-16,19-20,23H,6-12,14,17H2,1-5H3,(H,31,32);10-11,13,16-17,20,24H,3-9,12,14H2,1-2H3,(H,26,27);1H;3*1H4/t21?,22?,25-;19?,20?,23-;16?,17?,20-;;;;/m000..../s1
InChIKeyNRYIDQUQPOXECX-MSJSQKMSSA-N
XLogP19.86
TPSA224.40 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001497.97
LogP ≤ 519.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[(2S)-2-(4-acetylcyclohexyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;methane;4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid;4-[(2S)-1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetaldehyde with MolForge

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Related Compounds

2-[2-[4-[1-[2-(6-carboxy-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-carboxylic acid;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid)
CID 15156597
2-amino-5-[[2-[2-[4-[1-[2-[6-[[(4-amino-4-carboxybutanoyl)amino]methyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methylamino]-5-oxopentanoic acid;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid)
CID 46877435
2,6-diamino-N-[[2-[2-[4-[1-[2-[6-[(2,6-diaminohexanoylamino)methyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methyl]hexanamide;bis(2,2,2-trifluoroacetate);tetrakis(2,2,2-trifluoroacetic acid)
CID 46877436
[2-[2-[4-[1-[2-[6-(aminomethyl)-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methanamine;bis(2,2,2-trifluoroacetate);tetrakis(2,2,2-trifluoroacetic acid)
CID 54579928
(2S)-N-[4-[bis[4-[[(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanamide;2,2,2-trifluoroacetic acid
CID 20779526
(2R)-N-[4-[bis[4-[[(2R)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanamide;2,2,2-trifluoroacetic acid
CID 20779528
bromosylphosphane;methane;2-(5-methoxy-1H-indol-3-yl)acetic acid;2-(5-methoxy-1H-indol-3-yl)-1-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanone;3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine
CID 157559696
tert-butyl 4-[[(2S,4R)-2-(4-dimethylphosphorylphenyl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[[(2R,4S)-2-(4-dimethylphosphorylphenyl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 2-[4-[ethoxy(methyl)phosphoryl]phenyl]-4-methylpiperidine-1-carboxylate;tert-butyl 4-(hydroxymethyl)-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-methyl-2-(4-methylphenyl)piperidine-1-carboxylate;diethoxy(oxo)phosphanium;2-[4-[ethoxy(methyl)phosphoryl]phenyl]-4-methylpiperidine;[4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]phosphonic acid;[4-[(2R,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]phenyl]phosphonic acid;2,2,2-trifluoroacetaldehyde
CID 157676875
2-[2,4-bis[(dimethylamino)methyl]-5-hydroxy-1-methyl-6-pyridin-3-ylindol-3-yl]acetic acid;methane;methyl 2-[4-[(dimethylamino)methyl]-6-fluoro-5-hydroxy-1,2-dimethylindol-3-yl]acetate;methyl 2-[4-[(dimethylamino)methyl]-6-fluoro-5-hydroxy-2-methyl-1H-indol-3-yl]acetate;methyl 2-[5-methoxy-1,2-dimethyl-6-(trifluoromethyl)indol-3-yl]-3-phenylpropanoate;methyl 2-[5-methoxy-1,2-dimethyl-6-(trifluoromethyl)indol-3-yl]-3-pyridin-3-ylpropanoate
CID 157687755
4-[4,4-difluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid;4-[4,4-difluoro-1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]piperidin-2-yl]benzoic acid
CID 159260205
CID 160191901
CID 160191901
bromosylphosphane;methane;2-(5-methoxy-1H-indol-3-yl)acetic acid;2-(5-methoxy-1H-indol-3-yl)-1-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanone;3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine
CID 160239439

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2S)-2-(4-acetylcyclohexyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;methane;4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid;4-[(2S)-1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetaldehyde?
The IUPAC name of tert-butyl 4-[[(2S)-2-(4-acetylcyclohexyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;methane;4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid;4-[(2S)-1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetaldehyde (CID 159867776) is tert-butyl 4-[[(2S)-2-(4-acetylcyclohexyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;methane;4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid;4-[(2S)-1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for tert-butyl 4-[[(2S)-2-(4-acetylcyclohexyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;methane;4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid;4-[(2S)-1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for tert-butyl 4-[[(2S)-2-(4-acetylcyclohexyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;methane;4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid;4-[(2S)-1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetaldehyde is C.C.C.COc1cc(C)c2[nH]ccc2c1CN1CCCC[C@H]1C1CCC(C(=O)O)CC1.COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1CN1CCCC[C@H]1C1CCC(C(=O)O)CC1.COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1CN1CCCC[C@H]1C1CCC(C(C)=O)CC1.O=CC(F)(F)F.
What is the InChIKey of tert-butyl 4-[[(2S)-2-(4-acetylcyclohexyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;methane;4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid;4-[(2S)-1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetaldehyde?
The InChIKey is NRYIDQUQPOXECX-MSJSQKMSSA-N. The full InChI is InChI=1S/C29H42N2O4.C28H40N2O5.C23H32N2O3.C2HF3O.3CH4/c1-19-17-26(34-6)24(23-14-16-31(27(19)23)28(33)35-29(3,4)5)18-30-15-8-7-9-25(30)22-12-10-21(11-13-22)20(2)32;1-18-16-24(34-5)22(21-13-15-30(25(18)21)27(33)35-28(2,3)4)17-29-14-7-6-8-23(29)19-9-11-20(12-10-19)26(31)32;1-15-13-21(28-2)19(18-10-11-24-22(15)18)14-25-12-4-3-5-20(25)16-6-8-17(9-7-16)23(26)27;3-2(4,5)1-6;;;/h14,16-17,21-22,25H,7-13,15,18H2,1-6H3;13,15-16,19-20,23H,6-12,14,17H2,1-5H3,(H,31,32);10-11,13,16-17,20,24H,3-9,12,14H2,1-2H3,(H,26,27);1H;3*1H4/t21?,22?,25-;19?,20?,23-;16?,17?,20-;;;;/m000..../s1.
What are the key properties of tert-butyl 4-[[(2S)-2-(4-acetylcyclohexyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;methane;4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid;4-[(2S)-1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetaldehyde?
tert-butyl 4-[[(2S)-2-(4-acetylcyclohexyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;methane;4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid;4-[(2S)-1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetaldehyde has a molecular weight of 1497.97 g/mol, XLogP of 19.86, 15 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2S)-2-(4-acetylcyclohexyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;methane;4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid;4-[(2S)-1-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]piperidin-2-yl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159867776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).