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

C29H34N4O5S — CID 69123160

IUPAC[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl] N-methylcarbamate
SMILESCNC(=O)Oc1ccc2c(ccn2CCC(C)(C)NC[C@H](O)c2cccc(NS(=O)(=O)c3ccccc3)c2)c1
InChIInChI=1S/C29H34N4O5S/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/h4-14,16,18-19,27,31-32,34H,15,17,20H2,1-3H3,(H,30,35)/t27-/m0/s1
InChIKeyIYRPQJHDELDOAU-MHZLTWQESA-N
MW550.68 g/mol
LogP4.65
Rot. Bonds11

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

[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl] N-methylcarbamate (PubChem CID 69123160) has the molecular formula C29H34N4O5S and a molecular weight of 550.68 g/mol. Its IUPAC name is [1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl] N-methylcarbamate.

Molecular Properties

Compound Name[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl] N-methylcarbamate
PubChem CID69123160
Molecular FormulaC29H34N4O5S
Molecular Weight550.68 g/mol
Exact Mass550.22
IUPAC Name[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl] N-methylcarbamate
SMILESCNC(=O)Oc1ccc2c(ccn2CCC(C)(C)NC[C@H](O)c2cccc(NS(=O)(=O)c3ccccc3)c2)c1
InChIInChI=1S/C29H34N4O5S/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/h4-14,16,18-19,27,31-32,34H,15,17,20H2,1-3H3,(H,30,35)/t27-/m0/s1
InChIKeyIYRPQJHDELDOAU-MHZLTWQESA-N
XLogP4.65
TPSA121.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.68
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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?
The IUPAC name of [1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl] N-methylcarbamate (CID 69123160) is [1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl] N-methylcarbamate.
What is the SMILES notation for [1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl] N-methylcarbamate?
The canonical SMILES for [1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl] N-methylcarbamate is CNC(=O)Oc1ccc2c(ccn2CCC(C)(C)NC[C@H](O)c2cccc(NS(=O)(=O)c3ccccc3)c2)c1.
What is the InChIKey of [1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl] N-methylcarbamate?
The InChIKey is IYRPQJHDELDOAU-MHZLTWQESA-N. The full InChI is InChI=1S/C29H34N4O5S/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/h4-14,16,18-19,27,31-32,34H,15,17,20H2,1-3H3,(H,30,35)/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?
[1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indol-5-yl] N-methylcarbamate has a molecular weight of 550.68 g/mol, XLogP of 4.65, 11 rotatable bonds, 4 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 69123160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).