5-[5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]-3-(1-propan-2-ylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide

C27H36N4O4S2 — CID 143389596

IUPAC5-[5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]-3-(1-propan-2-ylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide
SMILESCC(C)S(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4csc(CN5CCCC5CO)c4)cc23)CC1
InChIInChI=1S/C27H36N4O4S2/c1-17(2)37(34,35)31-8-5-18(6-9-31)25-13-29-26-23(25)11-19(12-24(26)27(28)33)20-10-22(36-16-20)14-30-7-3-4-21(30)15-32/h10-13,16-18,21,29,32H,3-9,14-15H2,1-2H3,(H2,28,33)
InChIKeyDFCLEYYDWPMXPA-UHFFFAOYSA-N
MW544.74 g/mol
LogP3.87
Rot. Bonds8

About 5-[5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]-3-(1-propan-2-ylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide

5-[5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]-3-(1-propan-2-ylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide (PubChem CID 143389596) has the molecular formula C27H36N4O4S2 and a molecular weight of 544.74 g/mol. Its IUPAC name is 5-[5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]-3-(1-propan-2-ylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide.

Molecular Properties

Compound Name5-[5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]-3-(1-propan-2-ylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide
PubChem CID143389596
Molecular FormulaC27H36N4O4S2
Molecular Weight544.74 g/mol
Exact Mass544.22
IUPAC Name5-[5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]-3-(1-propan-2-ylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide
SMILESCC(C)S(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4csc(CN5CCCC5CO)c4)cc23)CC1
InChIInChI=1S/C27H36N4O4S2/c1-17(2)37(34,35)31-8-5-18(6-9-31)25-13-29-26-23(25)11-19(12-24(26)27(28)33)20-10-22(36-16-20)14-30-7-3-4-21(30)15-32/h10-13,16-18,21,29,32H,3-9,14-15H2,1-2H3,(H2,28,33)
InChIKeyDFCLEYYDWPMXPA-UHFFFAOYSA-N
XLogP3.87
TPSA119.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.74
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-[5-[(butan-2-ylamino)methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide
CID 42628905
5-[5-[(cyclopentylamino)methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide
CID 42629170
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-(ethyl-methylidene-oxo-λ6-sulfanyl)azepan-4-yl]-5-[5-[1-[methyl(propyl)amino]ethyl]thiophen-3-yl]-1H-indole-7-carboxamide
CID 143389589
3-(1,1-dioxothian-4-yl)-5-[5-(hydroxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide
CID 66746839
3-(1,1-dihydroxythian-4-yl)-5-[5-(hydroxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide
CID 66746838
5-[5-(azetidin-1-ylmethyl)thiophen-3-yl]-3-(1,1-dioxothiolan-3-yl)-1H-indole-7-carboxamide
CID 25072225
5-[5-(azepan-1-ylmethyl)thiophen-3-yl]-3-[(1S,5R)-8,8-dihydroxy-8λ4-thiabicyclo[3.2.1]octan-3-yl]-1H-indole-7-carboxamide
CID 66746116
3-(1,1-dihydroxy-2,2-dimethylthian-4-yl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]-1H-indole-7-carboxamide
CID 66746665
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
5-(4-acetamidophenyl)-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide
CID 11202185
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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]-3-(1-propan-2-ylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide?
The IUPAC name of 5-[5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]-3-(1-propan-2-ylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide (CID 143389596) is 5-[5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]-3-(1-propan-2-ylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide.
What is the SMILES notation for 5-[5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]-3-(1-propan-2-ylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide?
The canonical SMILES for 5-[5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]-3-(1-propan-2-ylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide is CC(C)S(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4csc(CN5CCCC5CO)c4)cc23)CC1.
What is the InChIKey of 5-[5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]-3-(1-propan-2-ylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide?
The InChIKey is DFCLEYYDWPMXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4S2/c1-17(2)37(34,35)31-8-5-18(6-9-31)25-13-29-26-23(25)11-19(12-24(26)27(28)33)20-10-22(36-16-20)14-30-7-3-4-21(30)15-32/h10-13,16-18,21,29,32H,3-9,14-15H2,1-2H3,(H2,28,33).
What are the key properties of 5-[5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]-3-(1-propan-2-ylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide?
5-[5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]-3-(1-propan-2-ylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide has a molecular weight of 544.74 g/mol, XLogP of 3.87, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]-3-(1-propan-2-ylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide is sourced from PubChem (CID 143389596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).