tert-butyl N-[[1-(benzenesulfonyl)-3-ethyl-2-iodoindol-6-yl]methyl]-N-(oxan-4-yl)carbamate

C27H33IN2O5S — CID 130353092

IUPACtert-butyl N-[[1-(benzenesulfonyl)-3-ethyl-2-iodoindol-6-yl]methyl]-N-(oxan-4-yl)carbamate
SMILESCCc1c(I)n(S(=O)(=O)c2ccccc2)c2cc(CN(C(=O)OC(C)(C)C)C3CCOCC3)ccc12
InChIInChI=1S/C27H33IN2O5S/c1-5-22-23-12-11-19(18-29(20-13-15-34-16-14-20)26(31)35-27(2,3)4)17-24(23)30(25(22)28)36(32,33)21-9-7-6-8-10-21/h6-12,17,20H,5,13-16,18H2,1-4H3
InChIKeySUIJCVGMOSQFDF-UHFFFAOYSA-N
MW624.54 g/mol
LogP5.96
Rot. Bonds6

About tert-butyl N-[[1-(benzenesulfonyl)-3-ethyl-2-iodoindol-6-yl]methyl]-N-(oxan-4-yl)carbamate

tert-butyl N-[[1-(benzenesulfonyl)-3-ethyl-2-iodoindol-6-yl]methyl]-N-(oxan-4-yl)carbamate (PubChem CID 130353092) has the molecular formula C27H33IN2O5S and a molecular weight of 624.54 g/mol. Its IUPAC name is tert-butyl N-[[1-(benzenesulfonyl)-3-ethyl-2-iodoindol-6-yl]methyl]-N-(oxan-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(benzenesulfonyl)-3-ethyl-2-iodoindol-6-yl]methyl]-N-(oxan-4-yl)carbamate
PubChem CID130353092
Molecular FormulaC27H33IN2O5S
Molecular Weight624.54 g/mol
Exact Mass624.12
IUPAC Nametert-butyl N-[[1-(benzenesulfonyl)-3-ethyl-2-iodoindol-6-yl]methyl]-N-(oxan-4-yl)carbamate
SMILESCCc1c(I)n(S(=O)(=O)c2ccccc2)c2cc(CN(C(=O)OC(C)(C)C)C3CCOCC3)ccc12
InChIInChI=1S/C27H33IN2O5S/c1-5-22-23-12-11-19(18-29(20-13-15-34-16-14-20)26(31)35-27(2,3)4)17-24(23)30(25(22)28)36(32,33)21-9-7-6-8-10-21/h6-12,17,20H,5,13-16,18H2,1-4H3
InChIKeySUIJCVGMOSQFDF-UHFFFAOYSA-N
XLogP5.96
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.54
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]methyl]-2-phenylmethoxybenzoic acid
CID 171385098
tert-butyl N-[[3-benzyl-1-(3-hydroxypropyl)indazol-6-yl]methyl]-N-cyclopropylcarbamate
CID 126583534
cyano 2-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]methyl]benzoate
CID 149075243
tert-butyl N-(oxan-4-yl)-N-[[2-sulfanylidene-1-(2,2,2-trifluoroethyl)-3H-benzimidazol-5-yl]methyl]carbamate
CID 130338500
tert-butyl N-[(3-ethenyl-5-phenylmethoxyphenyl)methyl]-N-(oxan-4-yl)carbamate
CID 176508313
2-[3-chloro-6-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]indol-1-yl]ethylcarbamic acid
CID 141222095
tert-butyl N-benzyl-N-(3-ethylcyclobutyl)carbamate
CID 163452966
tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(5-nitro-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate
CID 59398086
tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(4-methyl-2-oxo-7-phenylmethoxyquinolin-1-yl)ethyl]piperidin-4-yl]carbamate
CID 59397890
tert-butyl N-[[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]phenyl]methyl]-N-(oxan-4-yl)carbamate;ethane
CID 144655554
tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-[7-(dimethylaminooxymethyl)-4-methyl-2-oxoquinolin-1-yl]ethyl]piperidin-4-yl]carbamate
CID 88867624
tert-butyl N-[3-(benzenesulfonyl)propyl]-N-cyclohexylcarbamate
CID 19593183

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(benzenesulfonyl)-3-ethyl-2-iodoindol-6-yl]methyl]-N-(oxan-4-yl)carbamate?
The IUPAC name of tert-butyl N-[[1-(benzenesulfonyl)-3-ethyl-2-iodoindol-6-yl]methyl]-N-(oxan-4-yl)carbamate (CID 130353092) is tert-butyl N-[[1-(benzenesulfonyl)-3-ethyl-2-iodoindol-6-yl]methyl]-N-(oxan-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-[[1-(benzenesulfonyl)-3-ethyl-2-iodoindol-6-yl]methyl]-N-(oxan-4-yl)carbamate?
The canonical SMILES for tert-butyl N-[[1-(benzenesulfonyl)-3-ethyl-2-iodoindol-6-yl]methyl]-N-(oxan-4-yl)carbamate is CCc1c(I)n(S(=O)(=O)c2ccccc2)c2cc(CN(C(=O)OC(C)(C)C)C3CCOCC3)ccc12.
What is the InChIKey of tert-butyl N-[[1-(benzenesulfonyl)-3-ethyl-2-iodoindol-6-yl]methyl]-N-(oxan-4-yl)carbamate?
The InChIKey is SUIJCVGMOSQFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33IN2O5S/c1-5-22-23-12-11-19(18-29(20-13-15-34-16-14-20)26(31)35-27(2,3)4)17-24(23)30(25(22)28)36(32,33)21-9-7-6-8-10-21/h6-12,17,20H,5,13-16,18H2,1-4H3.
What are the key properties of tert-butyl N-[[1-(benzenesulfonyl)-3-ethyl-2-iodoindol-6-yl]methyl]-N-(oxan-4-yl)carbamate?
tert-butyl N-[[1-(benzenesulfonyl)-3-ethyl-2-iodoindol-6-yl]methyl]-N-(oxan-4-yl)carbamate has a molecular weight of 624.54 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(benzenesulfonyl)-3-ethyl-2-iodoindol-6-yl]methyl]-N-(oxan-4-yl)carbamate is sourced from PubChem (CID 130353092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).