2-[4-[5-(trifluoromethoxy)-1H-indol-3-yl]piperidin-1-yl]ethanamine;N-[2-[4-[5-(trifluoromethoxy)-1H-indol-3-yl]piperidin-1-yl]ethyl]quinoline-8-sulfonamide

C41H45F6N7O4S — CID 159228278

IUPAC2-[4-[5-(trifluoromethoxy)-1H-indol-3-yl]piperidin-1-yl]ethanamine;N-[2-[4-[5-(trifluoromethoxy)-1H-indol-3-yl]piperidin-1-yl]ethyl]quinoline-8-sulfonamide
SMILESNCCN1CCC(c2c[nH]c3ccc(OC(F)(F)F)cc23)CC1.O=S(=O)(NCCN1CCC(c2c[nH]c3ccc(OC(F)(F)F)cc23)CC1)c1cccc2cccnc12
InChIInChI=1S/C25H25F3N4O3S.C16H20F3N3O/c26-25(27,28)35-19-6-7-22-20(15-19)21(16-30-22)17-8-12-32(13-9-17)14-11-31-36(33,34)23-5-1-3-18-4-2-10-29-24(18)23;17-16(18,19)23-12-1-2-15-13(9-12)14(10-21-15)11-3-6-22(7-4-11)8-5-20/h1-7,10,15-17,30-31H,8-9,11-14H2;1-2,9-11,21H,3-8,20H2
InChIKeyKSOJWVFGCUBBFK-UHFFFAOYSA-N
MW845.91 g/mol
LogP7.98
Rot. Bonds11

About 2-[4-[5-(trifluoromethoxy)-1H-indol-3-yl]piperidin-1-yl]ethanamine;N-[2-[4-[5-(trifluoromethoxy)-1H-indol-3-yl]piperidin-1-yl]ethyl]quinoline-8-sulfonamide

2-[4-[5-(trifluoromethoxy)-1H-indol-3-yl]piperidin-1-yl]ethanamine;N-[2-[4-[5-(trifluoromethoxy)-1H-indol-3-yl]piperidin-1-yl]ethyl]quinoline-8-sulfonamide (PubChem CID 159228278) has the molecular formula C41H45F6N7O4S and a molecular weight of 845.91 g/mol. Its IUPAC name is 2-[4-[5-(trifluoromethoxy)-1H-indol-3-yl]piperidin-1-yl]ethanamine;N-[2-[4-[5-(trifluoromethoxy)-1H-indol-3-yl]piperidin-1-yl]ethyl]quinoline-8-sulfonamide.

Molecular Properties

Compound Name2-[4-[5-(trifluoromethoxy)-1H-indol-3-yl]piperidin-1-yl]ethanamine;N-[2-[4-[5-(trifluoromethoxy)-1H-indol-3-yl]piperidin-1-yl]ethyl]quinoline-8-sulfonamide
PubChem CID159228278
Molecular FormulaC41H45F6N7O4S
Molecular Weight845.91 g/mol
Exact Mass845.32
IUPAC Name2-[4-[5-(trifluoromethoxy)-1H-indol-3-yl]piperidin-1-yl]ethanamine;N-[2-[4-[5-(trifluoromethoxy)-1H-indol-3-yl]piperidin-1-yl]ethyl]quinoline-8-sulfonamide
SMILESNCCN1CCC(c2c[nH]c3ccc(OC(F)(F)F)cc23)CC1.O=S(=O)(NCCN1CCC(c2c[nH]c3ccc(OC(F)(F)F)cc23)CC1)c1cccc2cccnc12
InChIInChI=1S/C25H25F3N4O3S.C16H20F3N3O/c26-25(27,28)35-19-6-7-22-20(15-19)21(16-30-22)17-8-12-32(13-9-17)14-11-31-36(33,34)23-5-1-3-18-4-2-10-29-24(18)23;17-16(18,19)23-12-1-2-15-13(9-12)14(10-21-15)11-3-6-22(7-4-11)8-5-20/h1-7,10,15-17,30-31H,8-9,11-14H2;1-2,9-11,21H,3-8,20H2
InChIKeyKSOJWVFGCUBBFK-UHFFFAOYSA-N
XLogP7.98
TPSA141.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.91
LogP ≤ 57.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[4-[5-(trifluoromethoxy)-1H-indol-3-yl]piperidin-1-yl]ethanamine;N-[2-[4-[5-(trifluoromethoxy)-1H-indol-3-yl]piperidin-1-yl]ethyl]quinoline-8-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(trifluoromethoxy)-1H-indol-3-yl]piperidin-1-yl]ethanamine;N-[2-[4-[5-(trifluoromethoxy)-1H-indol-3-yl]piperidin-1-yl]ethyl]quinoline-8-sulfonamide?
The IUPAC name of 2-[4-[5-(trifluoromethoxy)-1H-indol-3-yl]piperidin-1-yl]ethanamine;N-[2-[4-[5-(trifluoromethoxy)-1H-indol-3-yl]piperidin-1-yl]ethyl]quinoline-8-sulfonamide (CID 159228278) is 2-[4-[5-(trifluoromethoxy)-1H-indol-3-yl]piperidin-1-yl]ethanamine;N-[2-[4-[5-(trifluoromethoxy)-1H-indol-3-yl]piperidin-1-yl]ethyl]quinoline-8-sulfonamide.
What is the SMILES notation for 2-[4-[5-(trifluoromethoxy)-1H-indol-3-yl]piperidin-1-yl]ethanamine;N-[2-[4-[5-(trifluoromethoxy)-1H-indol-3-yl]piperidin-1-yl]ethyl]quinoline-8-sulfonamide?
The canonical SMILES for 2-[4-[5-(trifluoromethoxy)-1H-indol-3-yl]piperidin-1-yl]ethanamine;N-[2-[4-[5-(trifluoromethoxy)-1H-indol-3-yl]piperidin-1-yl]ethyl]quinoline-8-sulfonamide is NCCN1CCC(c2c[nH]c3ccc(OC(F)(F)F)cc23)CC1.O=S(=O)(NCCN1CCC(c2c[nH]c3ccc(OC(F)(F)F)cc23)CC1)c1cccc2cccnc12.
What is the InChIKey of 2-[4-[5-(trifluoromethoxy)-1H-indol-3-yl]piperidin-1-yl]ethanamine;N-[2-[4-[5-(trifluoromethoxy)-1H-indol-3-yl]piperidin-1-yl]ethyl]quinoline-8-sulfonamide?
The InChIKey is KSOJWVFGCUBBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O3S.C16H20F3N3O/c26-25(27,28)35-19-6-7-22-20(15-19)21(16-30-22)17-8-12-32(13-9-17)14-11-31-36(33,34)23-5-1-3-18-4-2-10-29-24(18)23;17-16(18,19)23-12-1-2-15-13(9-12)14(10-21-15)11-3-6-22(7-4-11)8-5-20/h1-7,10,15-17,30-31H,8-9,11-14H2;1-2,9-11,21H,3-8,20H2.
What are the key properties of 2-[4-[5-(trifluoromethoxy)-1H-indol-3-yl]piperidin-1-yl]ethanamine;N-[2-[4-[5-(trifluoromethoxy)-1H-indol-3-yl]piperidin-1-yl]ethyl]quinoline-8-sulfonamide?
2-[4-[5-(trifluoromethoxy)-1H-indol-3-yl]piperidin-1-yl]ethanamine;N-[2-[4-[5-(trifluoromethoxy)-1H-indol-3-yl]piperidin-1-yl]ethyl]quinoline-8-sulfonamide has a molecular weight of 845.91 g/mol, XLogP of 7.98, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(trifluoromethoxy)-1H-indol-3-yl]piperidin-1-yl]ethanamine;N-[2-[4-[5-(trifluoromethoxy)-1H-indol-3-yl]piperidin-1-yl]ethyl]quinoline-8-sulfonamide is sourced from PubChem (CID 159228278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).