tert-butyl N-[2-[5-(3-methoxyphenyl)sulfonyl-1,2-dimethylindol-3-yl]ethyl]-N-methylcarbamate

C25H32N2O5S — CID 10162393

IUPACtert-butyl N-[2-[5-(3-methoxyphenyl)sulfonyl-1,2-dimethylindol-3-yl]ethyl]-N-methylcarbamate
SMILESCOc1cccc(S(=O)(=O)c2ccc3c(c2)c(CCN(C)C(=O)OC(C)(C)C)c(C)n3C)c1
InChIInChI=1S/C25H32N2O5S/c1-17-21(13-14-26(5)24(28)32-25(2,3)4)22-16-20(11-12-23(22)27(17)6)33(29,30)19-10-8-9-18(15-19)31-7/h8-12,15-16H,13-14H2,1-7H3
InChIKeyODKDLRLZJGZOIX-UHFFFAOYSA-N
MW472.61 g/mol
LogP4.74
Rot. Bonds6

About tert-butyl N-[2-[5-(3-methoxyphenyl)sulfonyl-1,2-dimethylindol-3-yl]ethyl]-N-methylcarbamate

tert-butyl N-[2-[5-(3-methoxyphenyl)sulfonyl-1,2-dimethylindol-3-yl]ethyl]-N-methylcarbamate (PubChem CID 10162393) has the molecular formula C25H32N2O5S and a molecular weight of 472.61 g/mol. Its IUPAC name is tert-butyl N-[2-[5-(3-methoxyphenyl)sulfonyl-1,2-dimethylindol-3-yl]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-(3-methoxyphenyl)sulfonyl-1,2-dimethylindol-3-yl]ethyl]-N-methylcarbamate
PubChem CID10162393
Molecular FormulaC25H32N2O5S
Molecular Weight472.61 g/mol
Exact Mass472.20
IUPAC Nametert-butyl N-[2-[5-(3-methoxyphenyl)sulfonyl-1,2-dimethylindol-3-yl]ethyl]-N-methylcarbamate
SMILESCOc1cccc(S(=O)(=O)c2ccc3c(c2)c(CCN(C)C(=O)OC(C)(C)C)c(C)n3C)c1
InChIInChI=1S/C25H32N2O5S/c1-17-21(13-14-26(5)24(28)32-25(2,3)4)22-16-20(11-12-23(22)27(17)6)33(29,30)19-10-8-9-18(15-19)31-7/h8-12,15-16H,13-14H2,1-7H3
InChIKeyODKDLRLZJGZOIX-UHFFFAOYSA-N
XLogP4.74
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[5-(benzenesulfonyl)-1,2-dimethylindol-3-yl]ethyl]carbamate
CID 10274190
5-(benzenesulfonyl)-3-(3,3-dimethylbutyl)-1,2-dimethylindole
CID 173217873
4-(5-methoxy-1,2-dimethylindol-3-yl)butanoic acid
CID 82500817
2-(1,2-dimethyl-5-naphthalen-1-ylsulfonylindol-3-yl)ethanamine
CID 10199679
tert-butyl [2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
CID 10840575
1-methoxy-3-(4-propylphenyl)sulfonylbenzene
CID 178027027
3-butyl-5-methoxy-1,2-dimethylindole
CID 129194050
2-[5-(3-(19F)fluoro-5-fluorophenyl)sulfonyl-1,2-dimethylindol-3-yl]ethanamine
CID 10133373
tert-butyl N-(4-methoxyphenyl)sulfonyl-N-(3-methylphenyl)carbamate
CID 70074555
tert-butyl N-methyl-N-[2-[4-(3-methylphenoxy)phenyl]ethyl]carbamate
CID 67952576
[3-[2-[di(propan-2-yl)amino]ethyl]-5-methoxy-2-methylindol-1-yl]-phenylmethanone
CID 21313355
5-methoxy-1,2-dimethyl-3-pentylindole
CID 129194157

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-(3-methoxyphenyl)sulfonyl-1,2-dimethylindol-3-yl]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[5-(3-methoxyphenyl)sulfonyl-1,2-dimethylindol-3-yl]ethyl]-N-methylcarbamate (CID 10162393) is tert-butyl N-[2-[5-(3-methoxyphenyl)sulfonyl-1,2-dimethylindol-3-yl]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[5-(3-methoxyphenyl)sulfonyl-1,2-dimethylindol-3-yl]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[5-(3-methoxyphenyl)sulfonyl-1,2-dimethylindol-3-yl]ethyl]-N-methylcarbamate is COc1cccc(S(=O)(=O)c2ccc3c(c2)c(CCN(C)C(=O)OC(C)(C)C)c(C)n3C)c1.
What is the InChIKey of tert-butyl N-[2-[5-(3-methoxyphenyl)sulfonyl-1,2-dimethylindol-3-yl]ethyl]-N-methylcarbamate?
The InChIKey is ODKDLRLZJGZOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O5S/c1-17-21(13-14-26(5)24(28)32-25(2,3)4)22-16-20(11-12-23(22)27(17)6)33(29,30)19-10-8-9-18(15-19)31-7/h8-12,15-16H,13-14H2,1-7H3.
What are the key properties of tert-butyl N-[2-[5-(3-methoxyphenyl)sulfonyl-1,2-dimethylindol-3-yl]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[5-(3-methoxyphenyl)sulfonyl-1,2-dimethylindol-3-yl]ethyl]-N-methylcarbamate has a molecular weight of 472.61 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[5-(3-methoxyphenyl)sulfonyl-1,2-dimethylindol-3-yl]ethyl]-N-methylcarbamate is sourced from PubChem (CID 10162393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).