5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-(1-thiophen-2-ylsulfinylpiperidin-4-yl)-1H-indole-7-carboxamide

C25H27N3O2S2 — CID 143205379

IUPAC5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-(1-thiophen-2-ylsulfinylpiperidin-4-yl)-1H-indole-7-carboxamide
SMILESC=C/C=C\C=C(/C)c1cc(C(N)=O)c2[nH]cc(C3CCN(S(=O)c4cccs4)CC3)c2c1
InChIInChI=1S/C25H27N3O2S2/c1-3-4-5-7-17(2)19-14-20-22(16-27-24(20)21(15-19)25(26)29)18-9-11-28(12-10-18)32(30)23-8-6-13-31-23/h3-8,13-16,18,27H,1,9-12H2,2H3,(H2,26,29)/b5-4-,17-7+
InChIKeyOVGPXNFKDWOXTF-WYPQZIOPSA-N
MW465.64 g/mol
LogP5.38
Rot. Bonds7

About 5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-(1-thiophen-2-ylsulfinylpiperidin-4-yl)-1H-indole-7-carboxamide

5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-(1-thiophen-2-ylsulfinylpiperidin-4-yl)-1H-indole-7-carboxamide (PubChem CID 143205379) has the molecular formula C25H27N3O2S2 and a molecular weight of 465.64 g/mol. Its IUPAC name is 5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-(1-thiophen-2-ylsulfinylpiperidin-4-yl)-1H-indole-7-carboxamide.

Molecular Properties

Compound Name5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-(1-thiophen-2-ylsulfinylpiperidin-4-yl)-1H-indole-7-carboxamide
PubChem CID143205379
Molecular FormulaC25H27N3O2S2
Molecular Weight465.64 g/mol
Exact Mass465.15
IUPAC Name5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-(1-thiophen-2-ylsulfinylpiperidin-4-yl)-1H-indole-7-carboxamide
SMILESC=C/C=C\C=C(/C)c1cc(C(N)=O)c2[nH]cc(C3CCN(S(=O)c4cccs4)CC3)c2c1
InChIInChI=1S/C25H27N3O2S2/c1-3-4-5-7-17(2)19-14-20-22(16-27-24(20)21(15-19)25(26)29)18-9-11-28(12-10-18)32(30)23-8-6-13-31-23/h3-8,13-16,18,27H,1,9-12H2,2H3,(H2,26,29)/b5-4-,17-7+
InChIKeyOVGPXNFKDWOXTF-WYPQZIOPSA-N
XLogP5.38
TPSA79.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.64
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-methylpropyl 4-(7-carbamoyl-5-thiophen-2-yl-1H-indol-3-yl)piperidine-1-carboxylate
CID 69475648
3-(1,1-dioxothian-4-yl)-5-thiophen-2-yl-1H-indole-7-carboxamide
CID 66746965
3-[1-[3-(4-methylpiperazin-1-yl)propylsulfanyl]piperidin-4-yl]-5-thiophen-2-yl-1H-indole-7-carboxamide
CID 143205423
3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-5-thiophen-2-yl-1H-indole-7-carboxamide
CID 59003292
3-[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide
CID 11258625
3-(1,1-dihydroxy-2,2-dimethylthian-4-yl)-5-thiophen-2-yl-1H-indole-7-carboxamide
CID 66746140
3-[1-(2-ethoxyethyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide
CID 143205438
5-(4-acetamidophenyl)-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide
CID 11202185
5-(3-acetamidophenyl)-3-(1-ethylsulfanylpiperidin-4-yl)-1H-indole-7-carboxamide
CID 143079406
3-(1-ethylsulfonylpiperidin-4-yl)-5-(4-fluoro-2-methylphenyl)-1H-indole-7-carboxamide
CID 11154979
3-(1-methylpiperidin-4-yl)-1H-indole-5-carboxamide
CID 19987271
3-[1-[4-(4-methoxyphenyl)phenyl]sulfonylpiperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide
CID 69144420

Frequently Asked Questions

What is the IUPAC name of 5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-(1-thiophen-2-ylsulfinylpiperidin-4-yl)-1H-indole-7-carboxamide?
The IUPAC name of 5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-(1-thiophen-2-ylsulfinylpiperidin-4-yl)-1H-indole-7-carboxamide (CID 143205379) is 5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-(1-thiophen-2-ylsulfinylpiperidin-4-yl)-1H-indole-7-carboxamide.
What is the SMILES notation for 5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-(1-thiophen-2-ylsulfinylpiperidin-4-yl)-1H-indole-7-carboxamide?
The canonical SMILES for 5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-(1-thiophen-2-ylsulfinylpiperidin-4-yl)-1H-indole-7-carboxamide is C=C/C=C\C=C(/C)c1cc(C(N)=O)c2[nH]cc(C3CCN(S(=O)c4cccs4)CC3)c2c1.
What is the InChIKey of 5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-(1-thiophen-2-ylsulfinylpiperidin-4-yl)-1H-indole-7-carboxamide?
The InChIKey is OVGPXNFKDWOXTF-WYPQZIOPSA-N. The full InChI is InChI=1S/C25H27N3O2S2/c1-3-4-5-7-17(2)19-14-20-22(16-27-24(20)21(15-19)25(26)29)18-9-11-28(12-10-18)32(30)23-8-6-13-31-23/h3-8,13-16,18,27H,1,9-12H2,2H3,(H2,26,29)/b5-4-,17-7+.
What are the key properties of 5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-(1-thiophen-2-ylsulfinylpiperidin-4-yl)-1H-indole-7-carboxamide?
5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-(1-thiophen-2-ylsulfinylpiperidin-4-yl)-1H-indole-7-carboxamide has a molecular weight of 465.64 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-(1-thiophen-2-ylsulfinylpiperidin-4-yl)-1H-indole-7-carboxamide is sourced from PubChem (CID 143205379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).