[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl] methyl carbonate;2,2,2-trifluoroacetic acid

C31H34F3N3O8S — CID 69124034

About [1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl] methyl carbonate;2,2,2-trifluoroacetic acid

[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl] methyl carbonate;2,2,2-trifluoroacetic acid (PubChem CID 69124034) has the molecular formula C31H34F3N3O8S and a molecular weight of 665.69 g/mol. Its IUPAC name is [1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl] methyl carbonate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl] methyl carbonate;2,2,2-trifluoroacetic acid
• PubChem CID: 69124034
• Molecular Formula: C31H34F3N3O8S
• Molecular Weight: 665.69 g/mol
• Exact Mass: 665.20
• IUPAC Name: [1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl] methyl carbonate;2,2,2-trifluoroacetic acid
• SMILES: COC(=O)Oc1ccc2c(ccn2CCC(C)(C)NC[C@H](O)c2cccc(NS(=O)(=O)c3ccccc3)c2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H33N3O6S.C2HF3O2/c1-29(2,15-17-32-16-14-21-19-24(12-13-26(21)32)38-28(34)37-3)30-20-27(33)22-8-7-9-23(18-22)31-39(35,36)25-10-5-4-6-11-25;3-2(4,5)1(6)7/h4-14,16,18-19,27,30-31,33H,15,17,20H2,1-3H3;(H,6,7)/t27-;/m0./s1
• InChIKey: BTQPCVNQTLSCSH-YCBFMBTMSA-N
• XLogP: 5.71
• TPSA: 156.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.69
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl] methyl carbonate;2,2,2-trifluoroacetic acid?

The IUPAC name of [1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl] methyl carbonate;2,2,2-trifluoroacetic acid (CID 69124034) is [1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl] methyl carbonate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl] methyl carbonate;2,2,2-trifluoroacetic acid?

The canonical SMILES for [1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl] methyl carbonate;2,2,2-trifluoroacetic acid is COC(=O)Oc1ccc2c(ccn2CCC(C)(C)NC[C@H](O)c2cccc(NS(=O)(=O)c3ccccc3)c2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of [1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl] methyl carbonate;2,2,2-trifluoroacetic acid?

The InChIKey is BTQPCVNQTLSCSH-YCBFMBTMSA-N. The full InChI is InChI=1S/C29H33N3O6S.C2HF3O2/c1-29(2,15-17-32-16-14-21-19-24(12-13-26(21)32)38-28(34)37-3)30-20-27(33)22-8-7-9-23(18-22)31-39(35,36)25-10-5-4-6-11-25;3-2(4,5)1(6)7/h4-14,16,18-19,27,30-31,33H,15,17,20H2,1-3H3;(H,6,7)/t27-;/m0./s1.

What are the key properties of [1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl] methyl carbonate;2,2,2-trifluoroacetic acid?

[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl] methyl carbonate;2,2,2-trifluoroacetic acid has a molecular weight of 665.69 g/mol, XLogP of 5.71, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl] methyl carbonate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69124034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).