tert-butyl N-(dimethylsulfamoyl)-N-[2-[7-methyl-1-(2-methylpropyl)-6-pyridin-4-ylindol-3-yl]ethyl]carbamate

C27H38N4O4S — CID 166911289

IUPACtert-butyl N-(dimethylsulfamoyl)-N-[2-[7-methyl-1-(2-methylpropyl)-6-pyridin-4-ylindol-3-yl]ethyl]carbamate
SMILESCc1c(-c2ccncc2)ccc2c(CCN(C(=O)OC(C)(C)C)S(=O)(=O)N(C)C)cn(CC(C)C)c12
InChIInChI=1S/C27H38N4O4S/c1-19(2)17-30-18-22(13-16-31(36(33,34)29(7)8)26(32)35-27(4,5)6)24-10-9-23(20(3)25(24)30)21-11-14-28-15-12-21/h9-12,14-15,18-19H,13,16-17H2,1-8H3
InChIKeyNWIXXRBKILFWPC-UHFFFAOYSA-N
MW514.69 g/mol
LogP5.25
Rot. Bonds8

About tert-butyl N-(dimethylsulfamoyl)-N-[2-[7-methyl-1-(2-methylpropyl)-6-pyridin-4-ylindol-3-yl]ethyl]carbamate

tert-butyl N-(dimethylsulfamoyl)-N-[2-[7-methyl-1-(2-methylpropyl)-6-pyridin-4-ylindol-3-yl]ethyl]carbamate (PubChem CID 166911289) has the molecular formula C27H38N4O4S and a molecular weight of 514.69 g/mol. Its IUPAC name is tert-butyl N-(dimethylsulfamoyl)-N-[2-[7-methyl-1-(2-methylpropyl)-6-pyridin-4-ylindol-3-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(dimethylsulfamoyl)-N-[2-[7-methyl-1-(2-methylpropyl)-6-pyridin-4-ylindol-3-yl]ethyl]carbamate
PubChem CID166911289
Molecular FormulaC27H38N4O4S
Molecular Weight514.69 g/mol
Exact Mass514.26
IUPAC Nametert-butyl N-(dimethylsulfamoyl)-N-[2-[7-methyl-1-(2-methylpropyl)-6-pyridin-4-ylindol-3-yl]ethyl]carbamate
SMILESCc1c(-c2ccncc2)ccc2c(CCN(C(=O)OC(C)(C)C)S(=O)(=O)N(C)C)cn(CC(C)C)c12
InChIInChI=1S/C27H38N4O4S/c1-19(2)17-30-18-22(13-16-31(36(33,34)29(7)8)26(32)35-27(4,5)6)24-10-9-23(20(3)25(24)30)21-11-14-28-15-12-21/h9-12,14-15,18-19H,13,16-17H2,1-8H3
InChIKeyNWIXXRBKILFWPC-UHFFFAOYSA-N
XLogP5.25
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.69
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(dimethylsulfamoyl)-N-[2-[7-methyl-1-(2-methylpropyl)-6-pyridin-4-ylindol-3-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-(dimethylsulfamoyl)-N-[2-[7-methyl-1-(2-methylpropyl)-6-pyridin-4-ylindol-3-yl]ethyl]carbamate (CID 166911289) is tert-butyl N-(dimethylsulfamoyl)-N-[2-[7-methyl-1-(2-methylpropyl)-6-pyridin-4-ylindol-3-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-(dimethylsulfamoyl)-N-[2-[7-methyl-1-(2-methylpropyl)-6-pyridin-4-ylindol-3-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-(dimethylsulfamoyl)-N-[2-[7-methyl-1-(2-methylpropyl)-6-pyridin-4-ylindol-3-yl]ethyl]carbamate is Cc1c(-c2ccncc2)ccc2c(CCN(C(=O)OC(C)(C)C)S(=O)(=O)N(C)C)cn(CC(C)C)c12.
What is the InChIKey of tert-butyl N-(dimethylsulfamoyl)-N-[2-[7-methyl-1-(2-methylpropyl)-6-pyridin-4-ylindol-3-yl]ethyl]carbamate?
The InChIKey is NWIXXRBKILFWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O4S/c1-19(2)17-30-18-22(13-16-31(36(33,34)29(7)8)26(32)35-27(4,5)6)24-10-9-23(20(3)25(24)30)21-11-14-28-15-12-21/h9-12,14-15,18-19H,13,16-17H2,1-8H3.
What are the key properties of tert-butyl N-(dimethylsulfamoyl)-N-[2-[7-methyl-1-(2-methylpropyl)-6-pyridin-4-ylindol-3-yl]ethyl]carbamate?
tert-butyl N-(dimethylsulfamoyl)-N-[2-[7-methyl-1-(2-methylpropyl)-6-pyridin-4-ylindol-3-yl]ethyl]carbamate has a molecular weight of 514.69 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(dimethylsulfamoyl)-N-[2-[7-methyl-1-(2-methylpropyl)-6-pyridin-4-ylindol-3-yl]ethyl]carbamate is sourced from PubChem (CID 166911289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).