5-(4-benzylpiperidine-1-carbonyl)-N-[2-(dimethylamino)ethyl]-6-methoxy-1H-indole-3-carboxamide;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2,2,2-trifluoroethanone

C50H55F3N6O5 — CID 159646565

IUPAC5-(4-benzylpiperidine-1-carbonyl)-N-[2-(dimethylamino)ethyl]-6-methoxy-1H-indole-3-carboxamide;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2,2,2-trifluoroethanone
SMILESCOc1cc2[nH]cc(C(=O)NCCN(C)C)c2cc1C(=O)N1CCC(Cc2ccccc2)CC1.O=C(c1ccc2[nH]cc(C(=O)C(F)(F)F)c2c1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H34N4O3.C23H21F3N2O2/c1-30(2)14-11-28-26(32)23-18-29-24-17-25(34-3)22(16-21(23)24)27(33)31-12-9-20(10-13-31)15-19-7-5-4-6-8-19;24-23(25,26)21(29)19-14-27-20-7-6-17(13-18(19)20)22(30)28-10-8-16(9-11-28)12-15-4-2-1-3-5-15/h4-8,16-18,20,29H,9-15H2,1-3H3,(H,28,32);1-7,13-14,16,27H,8-12H2
InChIKeyMRAMIMYLIKPJLW-UHFFFAOYSA-N
MW877.02 g/mol
LogP8.57
Rot. Bonds12

About 5-(4-benzylpiperidine-1-carbonyl)-N-[2-(dimethylamino)ethyl]-6-methoxy-1H-indole-3-carboxamide;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2,2,2-trifluoroethanone

5-(4-benzylpiperidine-1-carbonyl)-N-[2-(dimethylamino)ethyl]-6-methoxy-1H-indole-3-carboxamide;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2,2,2-trifluoroethanone (PubChem CID 159646565) has the molecular formula C50H55F3N6O5 and a molecular weight of 877.02 g/mol. Its IUPAC name is 5-(4-benzylpiperidine-1-carbonyl)-N-[2-(dimethylamino)ethyl]-6-methoxy-1H-indole-3-carboxamide;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name5-(4-benzylpiperidine-1-carbonyl)-N-[2-(dimethylamino)ethyl]-6-methoxy-1H-indole-3-carboxamide;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2,2,2-trifluoroethanone
PubChem CID159646565
Molecular FormulaC50H55F3N6O5
Molecular Weight877.02 g/mol
Exact Mass876.42
IUPAC Name5-(4-benzylpiperidine-1-carbonyl)-N-[2-(dimethylamino)ethyl]-6-methoxy-1H-indole-3-carboxamide;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2,2,2-trifluoroethanone
SMILESCOc1cc2[nH]cc(C(=O)NCCN(C)C)c2cc1C(=O)N1CCC(Cc2ccccc2)CC1.O=C(c1ccc2[nH]cc(C(=O)C(F)(F)F)c2c1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H34N4O3.C23H21F3N2O2/c1-30(2)14-11-28-26(32)23-18-29-24-17-25(34-3)22(16-21(23)24)27(33)31-12-9-20(10-13-31)15-19-7-5-4-6-8-19;24-23(25,26)21(29)19-14-27-20-7-6-17(13-18(19)20)22(30)28-10-8-16(9-11-28)12-15-4-2-1-3-5-15/h4-8,16-18,20,29H,9-15H2,1-3H3,(H,28,32);1-7,13-14,16,27H,8-12H2
InChIKeyMRAMIMYLIKPJLW-UHFFFAOYSA-N
XLogP8.57
TPSA130.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.02
LogP ≤ 58.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-(4-benzylpiperidine-1-carbonyl)-N-[2-(dimethylamino)ethyl]-6-methoxy-1H-indole-3-carboxamide;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2,2,2-trifluoroethanone with MolForge

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Related Compounds

5-(4-benzylpiperidine-1-carbonyl)-N-[2-(dimethylamino)ethyl]-6-methoxy-1H-indole-3-carboxamide
CID 21133920
(4-benzylpiperidin-1-yl)-(5,6-dimethoxy-1H-indol-3-yl)methanone
CID 113206938
1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]propane-1,2-dione
CID 138530082
1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethane-1,2-dione
CID 20763739
2-[5-(4-benzylpiperidine-1-carbonyl)-6-methyl-1H-indol-3-yl]-2-oxoacetic acid
CID 20626155
2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1H-indol-3-yl]-2-oxoacetic acid
CID 10309796
1-[6-methoxy-5-[4-[(4-phosphanylphenyl)methyl]piperidine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 142871702
4-(4-benzylpiperidine-1-carbonyl)-N-(3-methoxypropyl)benzamide
CID 109045307
(4-benzylpiperidin-1-yl)-[3-(2-piperazin-1-ylethyl)-1H-indol-5-yl]methanone
CID 141125371
(4-benzylpiperidin-1-yl)-[5-[2-(dimethylamino)ethylamino]-3-pyridinyl]methanone
CID 109229333
1-(4-benzylpiperidin-1-yl)-2-(7-methoxy-1H-indol-3-yl)ethane-1,2-dione
CID 56925383
[4-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]piperidin-1-yl]-(1H-indol-3-yl)methanone
CID 54508259

Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylpiperidine-1-carbonyl)-N-[2-(dimethylamino)ethyl]-6-methoxy-1H-indole-3-carboxamide;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 5-(4-benzylpiperidine-1-carbonyl)-N-[2-(dimethylamino)ethyl]-6-methoxy-1H-indole-3-carboxamide;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2,2,2-trifluoroethanone (CID 159646565) is 5-(4-benzylpiperidine-1-carbonyl)-N-[2-(dimethylamino)ethyl]-6-methoxy-1H-indole-3-carboxamide;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 5-(4-benzylpiperidine-1-carbonyl)-N-[2-(dimethylamino)ethyl]-6-methoxy-1H-indole-3-carboxamide;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 5-(4-benzylpiperidine-1-carbonyl)-N-[2-(dimethylamino)ethyl]-6-methoxy-1H-indole-3-carboxamide;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2,2,2-trifluoroethanone is COc1cc2[nH]cc(C(=O)NCCN(C)C)c2cc1C(=O)N1CCC(Cc2ccccc2)CC1.O=C(c1ccc2[nH]cc(C(=O)C(F)(F)F)c2c1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 5-(4-benzylpiperidine-1-carbonyl)-N-[2-(dimethylamino)ethyl]-6-methoxy-1H-indole-3-carboxamide;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is MRAMIMYLIKPJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3.C23H21F3N2O2/c1-30(2)14-11-28-26(32)23-18-29-24-17-25(34-3)22(16-21(23)24)27(33)31-12-9-20(10-13-31)15-19-7-5-4-6-8-19;24-23(25,26)21(29)19-14-27-20-7-6-17(13-18(19)20)22(30)28-10-8-16(9-11-28)12-15-4-2-1-3-5-15/h4-8,16-18,20,29H,9-15H2,1-3H3,(H,28,32);1-7,13-14,16,27H,8-12H2.
What are the key properties of 5-(4-benzylpiperidine-1-carbonyl)-N-[2-(dimethylamino)ethyl]-6-methoxy-1H-indole-3-carboxamide;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2,2,2-trifluoroethanone?
5-(4-benzylpiperidine-1-carbonyl)-N-[2-(dimethylamino)ethyl]-6-methoxy-1H-indole-3-carboxamide;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 877.02 g/mol, XLogP of 8.57, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylpiperidine-1-carbonyl)-N-[2-(dimethylamino)ethyl]-6-methoxy-1H-indole-3-carboxamide;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 159646565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).