3-(1-ethylsulfonylpiperidin-4-yl)-5-[8-(2-methylpropylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid

C32H41F3N4O5S — CID 66723437

IUPAC3-(1-ethylsulfonylpiperidin-4-yl)-5-[8-(2-methylpropylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4ccc5c(c4)C(NCC(C)C)CCC5)cc23)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H40N4O3S.C2HF3O2/c1-4-38(36,37)34-12-10-21(11-13-34)27-18-33-29-25(27)15-23(16-26(29)30(31)35)22-9-8-20-6-5-7-28(24(20)14-22)32-17-19(2)3;3-2(4,5)1(6)7/h8-9,14-16,18-19,21,28,32-33H,4-7,10-13,17H2,1-3H3,(H2,31,35);(H,6,7)
InChIKeyDADROPMODIJLMC-UHFFFAOYSA-N
MW650.76 g/mol
LogP5.72
Rot. Bonds8

About 3-(1-ethylsulfonylpiperidin-4-yl)-5-[8-(2-methylpropylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid

3-(1-ethylsulfonylpiperidin-4-yl)-5-[8-(2-methylpropylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 66723437) has the molecular formula C32H41F3N4O5S and a molecular weight of 650.76 g/mol. Its IUPAC name is 3-(1-ethylsulfonylpiperidin-4-yl)-5-[8-(2-methylpropylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(1-ethylsulfonylpiperidin-4-yl)-5-[8-(2-methylpropylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID66723437
Molecular FormulaC32H41F3N4O5S
Molecular Weight650.76 g/mol
Exact Mass650.27
IUPAC Name3-(1-ethylsulfonylpiperidin-4-yl)-5-[8-(2-methylpropylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4ccc5c(c4)C(NCC(C)C)CCC5)cc23)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H40N4O3S.C2HF3O2/c1-4-38(36,37)34-12-10-21(11-13-34)27-18-33-29-25(27)15-23(16-26(29)30(31)35)22-9-8-20-6-5-7-28(24(20)14-22)32-17-19(2)3;3-2(4,5)1(6)7/h8-9,14-16,18-19,21,28,32-33H,4-7,10-13,17H2,1-3H3,(H2,31,35);(H,6,7)
InChIKeyDADROPMODIJLMC-UHFFFAOYSA-N
XLogP5.72
TPSA145.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.76
LogP ≤ 55.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylsulfonylpiperidin-4-yl)-5-[8-(2-methylpropylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(1-ethylsulfonylpiperidin-4-yl)-5-[8-(2-methylpropylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid (CID 66723437) is 3-(1-ethylsulfonylpiperidin-4-yl)-5-[8-(2-methylpropylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(1-ethylsulfonylpiperidin-4-yl)-5-[8-(2-methylpropylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(1-ethylsulfonylpiperidin-4-yl)-5-[8-(2-methylpropylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4ccc5c(c4)C(NCC(C)C)CCC5)cc23)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(1-ethylsulfonylpiperidin-4-yl)-5-[8-(2-methylpropylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is DADROPMODIJLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O3S.C2HF3O2/c1-4-38(36,37)34-12-10-21(11-13-34)27-18-33-29-25(27)15-23(16-26(29)30(31)35)22-9-8-20-6-5-7-28(24(20)14-22)32-17-19(2)3;3-2(4,5)1(6)7/h8-9,14-16,18-19,21,28,32-33H,4-7,10-13,17H2,1-3H3,(H2,31,35);(H,6,7).
What are the key properties of 3-(1-ethylsulfonylpiperidin-4-yl)-5-[8-(2-methylpropylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?
3-(1-ethylsulfonylpiperidin-4-yl)-5-[8-(2-methylpropylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 650.76 g/mol, XLogP of 5.72, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylsulfonylpiperidin-4-yl)-5-[8-(2-methylpropylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66723437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).