tert-butyl 4-[2-acetamido-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate;dichloromethane;1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-piperidin-4-ylethyl]acetamide

C54H74Cl2F6N8O6 — CID 160554789

IUPACtert-butyl 4-[2-acetamido-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate;dichloromethane;1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-piperidin-4-ylethyl]acetamide
SMILESCC(=O)NCC(C1CCN(C(=O)OC(C)(C)C)CC1)N1CCC(c2c[nH]c3ccccc23)CC1.CC(=O)NCC(C1CCNCC1)N1CCC(c2c[nH]c3ccccc23)CC1.ClCCl.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C27H40N4O3.C22H32N4O.C4F6O2.CH2Cl2/c1-19(32)28-18-25(21-11-15-31(16-12-21)26(33)34-27(2,3)4)30-13-9-20(10-14-30)23-17-29-24-8-6-5-7-22(23)24;1-16(27)24-15-22(18-6-10-23-11-7-18)26-12-8-17(9-13-26)20-14-25-21-5-3-2-4-19(20)21;5-3(6,7)1(11)2(12)4(8,9)10;2-1-3/h5-8,17,20-21,25,29H,9-16,18H2,1-4H3,(H,28,32);2-5,14,17-18,22-23,25H,6-13,15H2,1H3,(H,24,27);;1H2
InChIKeyQYNPBLLZGNNOHH-UHFFFAOYSA-N
MW1116.13 g/mol
LogP10.02
Rot. Bonds11

About tert-butyl 4-[2-acetamido-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate;dichloromethane;1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-piperidin-4-ylethyl]acetamide

tert-butyl 4-[2-acetamido-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate;dichloromethane;1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-piperidin-4-ylethyl]acetamide (PubChem CID 160554789) has the molecular formula C54H74Cl2F6N8O6 and a molecular weight of 1116.13 g/mol. Its IUPAC name is tert-butyl 4-[2-acetamido-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate;dichloromethane;1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-piperidin-4-ylethyl]acetamide.

Molecular Properties

Compound Nametert-butyl 4-[2-acetamido-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate;dichloromethane;1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-piperidin-4-ylethyl]acetamide
PubChem CID160554789
Molecular FormulaC54H74Cl2F6N8O6
Molecular Weight1116.13 g/mol
Exact Mass1114.50
IUPAC Nametert-butyl 4-[2-acetamido-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate;dichloromethane;1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-piperidin-4-ylethyl]acetamide
SMILESCC(=O)NCC(C1CCN(C(=O)OC(C)(C)C)CC1)N1CCC(c2c[nH]c3ccccc23)CC1.CC(=O)NCC(C1CCNCC1)N1CCC(c2c[nH]c3ccccc23)CC1.ClCCl.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C27H40N4O3.C22H32N4O.C4F6O2.CH2Cl2/c1-19(32)28-18-25(21-11-15-31(16-12-21)26(33)34-27(2,3)4)30-13-9-20(10-14-30)23-17-29-24-8-6-5-7-22(23)24;1-16(27)24-15-22(18-6-10-23-11-7-18)26-12-8-17(9-13-26)20-14-25-21-5-3-2-4-19(20)21;5-3(6,7)1(11)2(12)4(8,9)10;2-1-3/h5-8,17,20-21,25,29H,9-16,18H2,1-4H3,(H,28,32);2-5,14,17-18,22-23,25H,6-13,15H2,1H3,(H,24,27);;1H2
InChIKeyQYNPBLLZGNNOHH-UHFFFAOYSA-N
XLogP10.02
TPSA171.97 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001116.13
LogP ≤ 510.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze tert-butyl 4-[2-acetamido-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate;dichloromethane;1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-piperidin-4-ylethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)prop-2-enyl]indole-1-carboxylate
CID 101878835
tert-butyl 3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-ylmethyl)indole-1-carboxylate
CID 172443906
[4-(6-fluoro-2-pyridin-2-yl-1H-indol-3-yl)piperidin-1-yl]-[1-[(2-methyl-4-pyridinyl)methyl]piperidin-4-yl]methanone
CID 23394213
N-[(2R)-1-[acetyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]acetamide
CID 57190059
N-[(2R)-2-[acetyl-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]amino]-3-(1H-indol-3-yl)propyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 67702360
tert-butyl (2S,4R)-4-fluoro-2-[3-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;dihydrochloride
CID 157391641
(E)-3-(3,5-difluorophenyl)prop-2-enoic acid;N-[2-[1-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-piperidin-4-ylethyl]acetamide
CID 157728854
tert-butyl 4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-piperidin-4-ylethanol
CID 157908090
tert-butyl 4-[3-ethoxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate;dichloromethane;ethyl 2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropanoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 158461278
tert-butyl (2S)-2-[[6-fluoro-1-[2-[6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethyl]indol-3-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;1-[2-[3-(cyclopentylmethyl)-6-fluoroindol-1-yl]ethyl]-6-fluoro-3-[[(2S)-pyrrolidin-2-yl]methyl]indole;2,2,2-trifluoro-1-[(2S)-2-[[6-fluoro-1-[2-[6-fluoro-3-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]methyl]indol-1-yl]ethyl]indol-3-yl]methyl]pyrrolidin-1-yl]ethanone
CID 159662071
tert-butyl 4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidine-1-carboxylate;dichloromethane;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropan-1-ol
CID 159790682
tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-pyridin-4-yl-1,3,4,6,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[(3R,9aR)-2-[3,5-bis(trifluoromethyl)benzoyl]-7-pyridin-4-yl-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-3-yl]methyl]indole-1-carboxylate
CID 160695276

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-acetamido-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate;dichloromethane;1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-piperidin-4-ylethyl]acetamide?
The IUPAC name of tert-butyl 4-[2-acetamido-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate;dichloromethane;1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-piperidin-4-ylethyl]acetamide (CID 160554789) is tert-butyl 4-[2-acetamido-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate;dichloromethane;1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-piperidin-4-ylethyl]acetamide.
What is the SMILES notation for tert-butyl 4-[2-acetamido-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate;dichloromethane;1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-piperidin-4-ylethyl]acetamide?
The canonical SMILES for tert-butyl 4-[2-acetamido-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate;dichloromethane;1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-piperidin-4-ylethyl]acetamide is CC(=O)NCC(C1CCN(C(=O)OC(C)(C)C)CC1)N1CCC(c2c[nH]c3ccccc23)CC1.CC(=O)NCC(C1CCNCC1)N1CCC(c2c[nH]c3ccccc23)CC1.ClCCl.O=C(C(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of tert-butyl 4-[2-acetamido-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate;dichloromethane;1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-piperidin-4-ylethyl]acetamide?
The InChIKey is QYNPBLLZGNNOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O3.C22H32N4O.C4F6O2.CH2Cl2/c1-19(32)28-18-25(21-11-15-31(16-12-21)26(33)34-27(2,3)4)30-13-9-20(10-14-30)23-17-29-24-8-6-5-7-22(23)24;1-16(27)24-15-22(18-6-10-23-11-7-18)26-12-8-17(9-13-26)20-14-25-21-5-3-2-4-19(20)21;5-3(6,7)1(11)2(12)4(8,9)10;2-1-3/h5-8,17,20-21,25,29H,9-16,18H2,1-4H3,(H,28,32);2-5,14,17-18,22-23,25H,6-13,15H2,1H3,(H,24,27);;1H2.
What are the key properties of tert-butyl 4-[2-acetamido-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate;dichloromethane;1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-piperidin-4-ylethyl]acetamide?
tert-butyl 4-[2-acetamido-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate;dichloromethane;1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-piperidin-4-ylethyl]acetamide has a molecular weight of 1116.13 g/mol, XLogP of 10.02, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-acetamido-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate;dichloromethane;1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-piperidin-4-ylethyl]acetamide is sourced from PubChem (CID 160554789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).