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

C31H35F3N4O7S — CID 69123159

IUPAC[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl] N-methylcarbamate;2,2,2-trifluoroacetic acid
SMILESCNC(=O)Oc1ccc2c(ccn2CCC(C)(C)NC[C@H](O)c2cccc(NS(=O)(=O)c3ccccc3)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H34N4O5S.C2HF3O2/c1-29(2,15-17-33-16-14-21-19-24(12-13-26(21)33)38-28(35)30-3)31-20-27(34)22-8-7-9-23(18-22)32-39(36,37)25-10-5-4-6-11-25;3-2(4,5)1(6)7/h4-14,16,18-19,27,31-32,34H,15,17,20H2,1-3H3,(H,30,35);(H,6,7)/t27-;/m0./s1
InChIKeyQUMAWNMCLDQIKY-YCBFMBTMSA-N
MW664.70 g/mol
LogP5.29
Rot. Bonds11

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

[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl] N-methylcarbamate;2,2,2-trifluoroacetic acid (PubChem CID 69123159) has the molecular formula C31H35F3N4O7S and a molecular weight of 664.70 g/mol. Its IUPAC name is [1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl] N-methylcarbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl] N-methylcarbamate;2,2,2-trifluoroacetic acid
PubChem CID69123159
Molecular FormulaC31H35F3N4O7S
Molecular Weight664.70 g/mol
Exact Mass664.22
IUPAC Name[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl] N-methylcarbamate;2,2,2-trifluoroacetic acid
SMILESCNC(=O)Oc1ccc2c(ccn2CCC(C)(C)NC[C@H](O)c2cccc(NS(=O)(=O)c3ccccc3)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H34N4O5S.C2HF3O2/c1-29(2,15-17-33-16-14-21-19-24(12-13-26(21)33)38-28(35)30-3)31-20-27(34)22-8-7-9-23(18-22)32-39(36,37)25-10-5-4-6-11-25;3-2(4,5)1(6)7/h4-14,16,18-19,27,31-32,34H,15,17,20H2,1-3H3,(H,30,35);(H,6,7)/t27-;/m0./s1
InChIKeyQUMAWNMCLDQIKY-YCBFMBTMSA-N
XLogP5.29
TPSA158.99 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.70
LogP ≤ 55.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl] N-methylcarbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl] N-methylcarbamate;2,2,2-trifluoroacetic acid (CID 69123159) is [1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl] N-methylcarbamate;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] N-methylcarbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl] N-methylcarbamate;2,2,2-trifluoroacetic acid is CNC(=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] N-methylcarbamate;2,2,2-trifluoroacetic acid?
The InChIKey is QUMAWNMCLDQIKY-YCBFMBTMSA-N. The full InChI is InChI=1S/C29H34N4O5S.C2HF3O2/c1-29(2,15-17-33-16-14-21-19-24(12-13-26(21)33)38-28(35)30-3)31-20-27(34)22-8-7-9-23(18-22)32-39(36,37)25-10-5-4-6-11-25;3-2(4,5)1(6)7/h4-14,16,18-19,27,31-32,34H,15,17,20H2,1-3H3,(H,30,35);(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] N-methylcarbamate;2,2,2-trifluoroacetic acid?
[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl] N-methylcarbamate;2,2,2-trifluoroacetic acid has a molecular weight of 664.70 g/mol, XLogP of 5.29, 11 rotatable bonds, 5 hydrogen bond donors, and 8 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] N-methylcarbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69123159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).