1-ethyl-4-(4-fluorophenyl)piperidine;[1-(2-hydroxyethyl)indol-7-yl]-[(3S)-3-methylpyrrolidin-1-yl]methanone;thiophene

C33H42FN3O2S — CID 142015574

IUPAC1-ethyl-4-(4-fluorophenyl)piperidine;[1-(2-hydroxyethyl)indol-7-yl]-[(3S)-3-methylpyrrolidin-1-yl]methanone;thiophene
SMILESCCN1CCC(c2ccc(F)cc2)CC1.C[C@H]1CCN(C(=O)c2cccc3ccn(CCO)c23)C1.c1ccsc1
InChIInChI=1S/C16H20N2O2.C13H18FN.C4H4S/c1-12-5-7-18(11-12)16(20)14-4-2-3-13-6-8-17(9-10-19)15(13)14;1-2-15-9-7-12(8-10-15)11-3-5-13(14)6-4-11;1-2-4-5-3-1/h2-4,6,8,12,19H,5,7,9-11H2,1H3;3-6,12H,2,7-10H2,1H3;1-4H/t12-;;/m0../s1
InChIKeyDPOHACJLXYDCIN-LTCKWSDVSA-N
MW563.78 g/mol
LogP6.89
Rot. Bonds5

About 1-ethyl-4-(4-fluorophenyl)piperidine;[1-(2-hydroxyethyl)indol-7-yl]-[(3S)-3-methylpyrrolidin-1-yl]methanone;thiophene

1-ethyl-4-(4-fluorophenyl)piperidine;[1-(2-hydroxyethyl)indol-7-yl]-[(3S)-3-methylpyrrolidin-1-yl]methanone;thiophene (PubChem CID 142015574) has the molecular formula C33H42FN3O2S and a molecular weight of 563.78 g/mol. Its IUPAC name is 1-ethyl-4-(4-fluorophenyl)piperidine;[1-(2-hydroxyethyl)indol-7-yl]-[(3S)-3-methylpyrrolidin-1-yl]methanone;thiophene.

Molecular Properties

Compound Name1-ethyl-4-(4-fluorophenyl)piperidine;[1-(2-hydroxyethyl)indol-7-yl]-[(3S)-3-methylpyrrolidin-1-yl]methanone;thiophene
PubChem CID142015574
Molecular FormulaC33H42FN3O2S
Molecular Weight563.78 g/mol
Exact Mass563.30
IUPAC Name1-ethyl-4-(4-fluorophenyl)piperidine;[1-(2-hydroxyethyl)indol-7-yl]-[(3S)-3-methylpyrrolidin-1-yl]methanone;thiophene
SMILESCCN1CCC(c2ccc(F)cc2)CC1.C[C@H]1CCN(C(=O)c2cccc3ccn(CCO)c23)C1.c1ccsc1
InChIInChI=1S/C16H20N2O2.C13H18FN.C4H4S/c1-12-5-7-18(11-12)16(20)14-4-2-3-13-6-8-17(9-10-19)15(13)14;1-2-15-9-7-12(8-10-15)11-3-5-13(14)6-4-11;1-2-4-5-3-1/h2-4,6,8,12,19H,5,7,9-11H2,1H3;3-6,12H,2,7-10H2,1H3;1-4H/t12-;;/m0../s1
InChIKeyDPOHACJLXYDCIN-LTCKWSDVSA-N
XLogP6.89
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.78
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[7-[(3R)-3-[[4-(4-methylphenyl)piperidin-1-yl]methyl]pyrrolidine-1-carbonyl]indol-1-yl]propanamide;thiophene
CID 142015578
[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)indol-7-yl]methanone
CID 142015036
3-[7-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]indol-1-yl]propanamide
CID 20694462
N-[2-[7-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]indol-1-yl]ethyl]acetamide
CID 20694490
[3-cyclopropyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)indol-7-yl]methanone
CID 22624468
[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone;propan-1-ol
CID 142014920
[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-7-yl)methanone;thiophene
CID 142015184
ethyl N-[3-[7-[(3S,4R)-3-cyclopropyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidine-1-carbonyl]indol-1-yl]propyl]carbamate
CID 18713515
N-[3-[7-[(3S)-3-methylpyrrolidine-1-carbonyl]indol-1-yl]propyl]methanesulfonamide
CID 142015059
[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-4-yl)methanone;thiophene
CID 142015525
[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 142014913
[(4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-methylpyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 59923154

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(4-fluorophenyl)piperidine;[1-(2-hydroxyethyl)indol-7-yl]-[(3S)-3-methylpyrrolidin-1-yl]methanone;thiophene?
The IUPAC name of 1-ethyl-4-(4-fluorophenyl)piperidine;[1-(2-hydroxyethyl)indol-7-yl]-[(3S)-3-methylpyrrolidin-1-yl]methanone;thiophene (CID 142015574) is 1-ethyl-4-(4-fluorophenyl)piperidine;[1-(2-hydroxyethyl)indol-7-yl]-[(3S)-3-methylpyrrolidin-1-yl]methanone;thiophene.
What is the SMILES notation for 1-ethyl-4-(4-fluorophenyl)piperidine;[1-(2-hydroxyethyl)indol-7-yl]-[(3S)-3-methylpyrrolidin-1-yl]methanone;thiophene?
The canonical SMILES for 1-ethyl-4-(4-fluorophenyl)piperidine;[1-(2-hydroxyethyl)indol-7-yl]-[(3S)-3-methylpyrrolidin-1-yl]methanone;thiophene is CCN1CCC(c2ccc(F)cc2)CC1.C[C@H]1CCN(C(=O)c2cccc3ccn(CCO)c23)C1.c1ccsc1.
What is the InChIKey of 1-ethyl-4-(4-fluorophenyl)piperidine;[1-(2-hydroxyethyl)indol-7-yl]-[(3S)-3-methylpyrrolidin-1-yl]methanone;thiophene?
The InChIKey is DPOHACJLXYDCIN-LTCKWSDVSA-N. The full InChI is InChI=1S/C16H20N2O2.C13H18FN.C4H4S/c1-12-5-7-18(11-12)16(20)14-4-2-3-13-6-8-17(9-10-19)15(13)14;1-2-15-9-7-12(8-10-15)11-3-5-13(14)6-4-11;1-2-4-5-3-1/h2-4,6,8,12,19H,5,7,9-11H2,1H3;3-6,12H,2,7-10H2,1H3;1-4H/t12-;;/m0../s1.
What are the key properties of 1-ethyl-4-(4-fluorophenyl)piperidine;[1-(2-hydroxyethyl)indol-7-yl]-[(3S)-3-methylpyrrolidin-1-yl]methanone;thiophene?
1-ethyl-4-(4-fluorophenyl)piperidine;[1-(2-hydroxyethyl)indol-7-yl]-[(3S)-3-methylpyrrolidin-1-yl]methanone;thiophene has a molecular weight of 563.78 g/mol, XLogP of 6.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(4-fluorophenyl)piperidine;[1-(2-hydroxyethyl)indol-7-yl]-[(3S)-3-methylpyrrolidin-1-yl]methanone;thiophene is sourced from PubChem (CID 142015574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).