1-[3-[7-[(1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]-4-methylsulfonylindol-7-amine

C28H29F3N4O2S2 — CID 177255397

About 1-[3-[7-[(1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]-4-methylsulfonylindol-7-amine

1-[3-[7-[(1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]-4-methylsulfonylindol-7-amine (PubChem CID 177255397) has the molecular formula C28H29F3N4O2S2 and a molecular weight of 574.69 g/mol. Its IUPAC name is 1-[3-[7-[(1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]-4-methylsulfonylindol-7-amine.

Molecular Properties

• Compound Name: 1-[3-[7-[(1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]-4-methylsulfonylindol-7-amine
• PubChem CID: 177255397
• Molecular Formula: C28H29F3N4O2S2
• Molecular Weight: 574.69 g/mol
• Exact Mass: 574.17
• IUPAC Name: 1-[3-[7-[(1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]-4-methylsulfonylindol-7-amine
• SMILES: CN1CCC(Nc2cccc3c(CC(F)(F)F)c(C#CCn4ccc5c(S(C)(=O)=O)ccc(N)c54)sc23)CC1
• InChI: InChI=1S/C28H29F3N4O2S2/c1-34-14-10-18(11-15-34)33-23-6-3-5-19-21(17-28(29,30)31)24(38-27(19)23)7-4-13-35-16-12-20-25(39(2,36)37)9-8-22(32)26(20)35/h3,5-6,8-9,12,16,18,33H,10-11,13-15,17,32H2,1-2H3
• InChIKey: RGKOQLKOWCDJQA-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 80.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.69
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[(1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]-4-methylsulfonylindol-7-amine?

The IUPAC name of 1-[3-[7-[(1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]-4-methylsulfonylindol-7-amine (CID 177255397) is 1-[3-[7-[(1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]-4-methylsulfonylindol-7-amine.

What is the SMILES notation for 1-[3-[7-[(1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]-4-methylsulfonylindol-7-amine?

The canonical SMILES for 1-[3-[7-[(1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]-4-methylsulfonylindol-7-amine is CN1CCC(Nc2cccc3c(CC(F)(F)F)c(C#CCn4ccc5c(S(C)(=O)=O)ccc(N)c54)sc23)CC1.

What is the InChIKey of 1-[3-[7-[(1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]-4-methylsulfonylindol-7-amine?

The InChIKey is RGKOQLKOWCDJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O2S2/c1-34-14-10-18(11-15-34)33-23-6-3-5-19-21(17-28(29,30)31)24(38-27(19)23)7-4-13-35-16-12-20-25(39(2,36)37)9-8-22(32)26(20)35/h3,5-6,8-9,12,16,18,33H,10-11,13-15,17,32H2,1-2H3.

What are the key properties of 1-[3-[7-[(1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]-4-methylsulfonylindol-7-amine?

1-[3-[7-[(1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]-4-methylsulfonylindol-7-amine has a molecular weight of 574.69 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-[(1-methylpiperidin-4-yl)amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]-4-methylsulfonylindol-7-amine is sourced from PubChem (CID 177255397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).