tert-butyl N-(1-iodosulfanyl-5-methyl-2-prop-1-en-2-ylindol-6-yl)carbamate

C17H21IN2O2S — CID 134449390

IUPACtert-butyl N-(1-iodosulfanyl-5-methyl-2-prop-1-en-2-ylindol-6-yl)carbamate
SMILESC=C(C)c1cc2cc(C)c(NC(=O)OC(C)(C)C)cc2n1SI
InChIInChI=1S/C17H21IN2O2S/c1-10(2)14-8-12-7-11(3)13(9-15(12)20(14)23-18)19-16(21)22-17(4,5)6/h7-9H,1H2,2-6H3,(H,19,21)
InChIKeyFNABMXCGGQIGPH-UHFFFAOYSA-N
MW444.34 g/mol
LogP6.18
Rot. Bonds3

About tert-butyl N-(1-iodosulfanyl-5-methyl-2-prop-1-en-2-ylindol-6-yl)carbamate

tert-butyl N-(1-iodosulfanyl-5-methyl-2-prop-1-en-2-ylindol-6-yl)carbamate (PubChem CID 134449390) has the molecular formula C17H21IN2O2S and a molecular weight of 444.34 g/mol. Its IUPAC name is tert-butyl N-(1-iodosulfanyl-5-methyl-2-prop-1-en-2-ylindol-6-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-iodosulfanyl-5-methyl-2-prop-1-en-2-ylindol-6-yl)carbamate
PubChem CID134449390
Molecular FormulaC17H21IN2O2S
Molecular Weight444.34 g/mol
Exact Mass444.04
IUPAC Nametert-butyl N-(1-iodosulfanyl-5-methyl-2-prop-1-en-2-ylindol-6-yl)carbamate
SMILESC=C(C)c1cc2cc(C)c(NC(=O)OC(C)(C)C)cc2n1SI
InChIInChI=1S/C17H21IN2O2S/c1-10(2)14-8-12-7-11(3)13(9-15(12)20(14)23-18)19-16(21)22-17(4,5)6/h7-9H,1H2,2-6H3,(H,19,21)
InChIKeyFNABMXCGGQIGPH-UHFFFAOYSA-N
XLogP6.18
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.34
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(4-hydroxy-2,5-dimethylphenyl)carbamate
CID 10609921
tert-butyl N-(2,5-dimethylphenyl)carbamate
CID 4935481
tert-butyl N-(4-iodo-2-methylphenyl)carbamate
CID 23074904
tert-butyl N-(6-chloro-1-hydroxy-4-methylpyridin-1-ium-3-yl)carbamate
CID 59355563
tert-butyl N-[2,5-dimethyl-4-[(1E)-2-methylbuta-1,3-dienyl]phenyl]carbamate
CID 146577471
tert-butyl N-(4-methoxy-2-prop-1-en-2-ylphenyl)carbamate
CID 71540754
tert-butyl N-(5-amino-2-methylphenyl)carbamate
CID 10799065
tert-butyl N-(2-acetyl-4-methylphenyl)carbamate
CID 143444258
tert-butyl N-(5-acetyl-2,3-dimethylphenyl)carbamate
CID 117112095
2-bromo-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 127019234
tert-butyl N-(5-chloro-4-methoxy-2-methylphenyl)carbamate
CID 69097022
tert-butyl N-(4-hydroxy-2,3,5-trimethylphenyl)carbamate
CID 22048539

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-iodosulfanyl-5-methyl-2-prop-1-en-2-ylindol-6-yl)carbamate?
The IUPAC name of tert-butyl N-(1-iodosulfanyl-5-methyl-2-prop-1-en-2-ylindol-6-yl)carbamate (CID 134449390) is tert-butyl N-(1-iodosulfanyl-5-methyl-2-prop-1-en-2-ylindol-6-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1-iodosulfanyl-5-methyl-2-prop-1-en-2-ylindol-6-yl)carbamate?
The canonical SMILES for tert-butyl N-(1-iodosulfanyl-5-methyl-2-prop-1-en-2-ylindol-6-yl)carbamate is C=C(C)c1cc2cc(C)c(NC(=O)OC(C)(C)C)cc2n1SI.
What is the InChIKey of tert-butyl N-(1-iodosulfanyl-5-methyl-2-prop-1-en-2-ylindol-6-yl)carbamate?
The InChIKey is FNABMXCGGQIGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21IN2O2S/c1-10(2)14-8-12-7-11(3)13(9-15(12)20(14)23-18)19-16(21)22-17(4,5)6/h7-9H,1H2,2-6H3,(H,19,21).
What are the key properties of tert-butyl N-(1-iodosulfanyl-5-methyl-2-prop-1-en-2-ylindol-6-yl)carbamate?
tert-butyl N-(1-iodosulfanyl-5-methyl-2-prop-1-en-2-ylindol-6-yl)carbamate has a molecular weight of 444.34 g/mol, XLogP of 6.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-iodosulfanyl-5-methyl-2-prop-1-en-2-ylindol-6-yl)carbamate is sourced from PubChem (CID 134449390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).