tert-butyl 3-fluoro-4-[[2-[3-(2-methoxy-4-sulfamoylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate

C30H35F4N5O5S — CID 165372947

About tert-butyl 3-fluoro-4-[[2-[3-(2-methoxy-4-sulfamoylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate

tert-butyl 3-fluoro-4-[[2-[3-(2-methoxy-4-sulfamoylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate (PubChem CID 165372947) has the molecular formula C30H35F4N5O5S and a molecular weight of 653.70 g/mol. Its IUPAC name is tert-butyl 3-fluoro-4-[[2-[3-(2-methoxy-4-sulfamoylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-fluoro-4-[[2-[3-(2-methoxy-4-sulfamoylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate
• PubChem CID: 165372947
• Molecular Formula: C30H35F4N5O5S
• Molecular Weight: 653.70 g/mol
• Exact Mass: 653.23
• IUPAC Name: tert-butyl 3-fluoro-4-[[2-[3-(2-methoxy-4-sulfamoylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate
• SMILES: COc1cc(S(N)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCN(C(=O)OC(C)(C)C)CC3F)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C30H35F4N5O5S/c1-29(2,3)44-28(40)38-14-12-24(22(31)17-38)37-23-8-5-9-26-21(23)15-19(39(26)18-30(32,33)34)7-6-13-36-25-11-10-20(45(35,41)42)16-27(25)43-4/h5,8-11,15-16,22,24,36-37H,12-14,17-18H2,1-4H3,(H2,35,41,42)
• InChIKey: YGEJXOLJTVSAEK-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 127.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.70
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-4-[[2-[3-(2-methoxy-4-sulfamoylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-fluoro-4-[[2-[3-(2-methoxy-4-sulfamoylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate (CID 165372947) is tert-butyl 3-fluoro-4-[[2-[3-(2-methoxy-4-sulfamoylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-fluoro-4-[[2-[3-(2-methoxy-4-sulfamoylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-fluoro-4-[[2-[3-(2-methoxy-4-sulfamoylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate is COc1cc(S(N)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCN(C(=O)OC(C)(C)C)CC3F)cccc2n1CC(F)(F)F.

What is the InChIKey of tert-butyl 3-fluoro-4-[[2-[3-(2-methoxy-4-sulfamoylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate?

The InChIKey is YGEJXOLJTVSAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F4N5O5S/c1-29(2,3)44-28(40)38-14-12-24(22(31)17-38)37-23-8-5-9-26-21(23)15-19(39(26)18-30(32,33)34)7-6-13-36-25-11-10-20(45(35,41)42)16-27(25)43-4/h5,8-11,15-16,22,24,36-37H,12-14,17-18H2,1-4H3,(H2,35,41,42).

What are the key properties of tert-butyl 3-fluoro-4-[[2-[3-(2-methoxy-4-sulfamoylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate?

tert-butyl 3-fluoro-4-[[2-[3-(2-methoxy-4-sulfamoylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 653.70 g/mol, XLogP of 5.08, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-fluoro-4-[[2-[3-(2-methoxy-4-sulfamoylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 165372947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).