5-[5-[(butan-2-ylamino)methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide

C25H34N4O3S2 — CID 42628905

IUPAC5-[5-[(butan-2-ylamino)methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide
SMILESCCC(C)NCc1cc(-c2cc(C(N)=O)c3[nH]cc(C4CCN(S(=O)(=O)CC)CC4)c3c2)cs1
InChIInChI=1S/C25H34N4O3S2/c1-4-16(3)27-13-20-10-19(15-33-20)18-11-21-23(14-28-24(21)22(12-18)25(26)30)17-6-8-29(9-7-17)34(31,32)5-2/h10-12,14-17,27-28H,4-9,13H2,1-3H3,(H2,26,30)
InChIKeyDAQVVUPFEOQCNG-UHFFFAOYSA-N
MW502.71 g/mol
LogP4.41
Rot. Bonds9

About 5-[5-[(butan-2-ylamino)methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide

5-[5-[(butan-2-ylamino)methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide (PubChem CID 42628905) has the molecular formula C25H34N4O3S2 and a molecular weight of 502.71 g/mol. Its IUPAC name is 5-[5-[(butan-2-ylamino)methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide.

Molecular Properties

Compound Name5-[5-[(butan-2-ylamino)methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide
PubChem CID42628905
Molecular FormulaC25H34N4O3S2
Molecular Weight502.71 g/mol
Exact Mass502.21
IUPAC Name5-[5-[(butan-2-ylamino)methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide
SMILESCCC(C)NCc1cc(-c2cc(C(N)=O)c3[nH]cc(C4CCN(S(=O)(=O)CC)CC4)c3c2)cs1
InChIInChI=1S/C25H34N4O3S2/c1-4-16(3)27-13-20-10-19(15-33-20)18-11-21-23(14-28-24(21)22(12-18)25(26)30)17-6-8-29(9-7-17)34(31,32)5-2/h10-12,14-17,27-28H,4-9,13H2,1-3H3,(H2,26,30)
InChIKeyDAQVVUPFEOQCNG-UHFFFAOYSA-N
XLogP4.41
TPSA108.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.71
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[5-[(cyclopentylamino)methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide
CID 42629170
5-[3-[[[(2R)-butan-2-yl]amino]methyl]phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2-difluoropropanoic acid
CID 143389644
3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
CID 66722744
5-[5-[[benzyl(methyl)amino]methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
CID 66723529
3-(1-ethylsulfonylpiperidin-4-yl)-5-[5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]thiophen-3-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
CID 87125093
3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-fluoro-3-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
CID 66723290
5-[5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]-3-(1-propan-2-ylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide
CID 143389596
[(2S)-2-[[5-[7-carbamoyl-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]-2-fluorophenyl]methylamino]propyl] 2,2,2-trifluoroacetate
CID 66723291
3-(1-ethylsulfonylpiperidin-4-yl)-5-[5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]thiophen-3-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
CID 66722835
5-(4-acetamidophenyl)-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide
CID 11202185
5-[3-[(3,3-dimethylbutan-2-ylamino)methyl]phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide
CID 74830292
5-[3-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-5-fluorophenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide
CID 42630247

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(butan-2-ylamino)methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide?
The IUPAC name of 5-[5-[(butan-2-ylamino)methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide (CID 42628905) is 5-[5-[(butan-2-ylamino)methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide.
What is the SMILES notation for 5-[5-[(butan-2-ylamino)methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide?
The canonical SMILES for 5-[5-[(butan-2-ylamino)methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide is CCC(C)NCc1cc(-c2cc(C(N)=O)c3[nH]cc(C4CCN(S(=O)(=O)CC)CC4)c3c2)cs1.
What is the InChIKey of 5-[5-[(butan-2-ylamino)methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide?
The InChIKey is DAQVVUPFEOQCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3S2/c1-4-16(3)27-13-20-10-19(15-33-20)18-11-21-23(14-28-24(21)22(12-18)25(26)30)17-6-8-29(9-7-17)34(31,32)5-2/h10-12,14-17,27-28H,4-9,13H2,1-3H3,(H2,26,30).
What are the key properties of 5-[5-[(butan-2-ylamino)methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide?
5-[5-[(butan-2-ylamino)methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide has a molecular weight of 502.71 g/mol, XLogP of 4.41, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(butan-2-ylamino)methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide is sourced from PubChem (CID 42628905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).