tert-butyl N-[[3-bromo-5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]carbamate

C18H19BrClN3O3S — CID 177311678

IUPACtert-butyl N-[[3-bromo-5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1[nH]c2cc(OCc3cscn3)c(Cl)cc2c1Br
InChIInChI=1S/C18H19BrClN3O3S/c1-18(2,3)26-17(24)21-6-14-16(19)11-4-12(20)15(5-13(11)23-14)25-7-10-8-27-9-22-10/h4-5,8-9,23H,6-7H2,1-3H3,(H,21,24)
InChIKeyZXYZAXLQLWNSNO-UHFFFAOYSA-N
MW472.79 g/mol
LogP5.64
Rot. Bonds5

About tert-butyl N-[[3-bromo-5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]carbamate

tert-butyl N-[[3-bromo-5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]carbamate (PubChem CID 177311678) has the molecular formula C18H19BrClN3O3S and a molecular weight of 472.79 g/mol. Its IUPAC name is tert-butyl N-[[3-bromo-5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-bromo-5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]carbamate
PubChem CID177311678
Molecular FormulaC18H19BrClN3O3S
Molecular Weight472.79 g/mol
Exact Mass471.00
IUPAC Nametert-butyl N-[[3-bromo-5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1[nH]c2cc(OCc3cscn3)c(Cl)cc2c1Br
InChIInChI=1S/C18H19BrClN3O3S/c1-18(2,3)26-17(24)21-6-14-16(19)11-4-12(20)15(5-13(11)23-14)25-7-10-8-27-9-22-10/h4-5,8-9,23H,6-7H2,1-3H3,(H,21,24)
InChIKeyZXYZAXLQLWNSNO-UHFFFAOYSA-N
XLogP5.64
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.79
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[3-bromo-5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]carbamate with MolForge

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Related Compounds

[5-chloro-3-ethyl-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methylcarbamic acid
CID 174242689
N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-1-(trideuteriomethyl)cyclopropane-1-carboxamide
CID 171518053
2-(azetidin-1-yl)-N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]acetamide
CID 171519120
cis-(1S,2S)-N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-2-fluorocyclopropane-1-carboxamide
CID 171518553
tert-butyl N-[[3-bromo-6,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-2-yl]methyl]carbamate
CID 170427888
tert-butyl N-[2-(1,3-thiazol-4-ylmethylamino)propyl]carbamate
CID 103389967
2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(1,3-thiazol-4-ylmethyl)butanoic acid
CID 106487757
tert-butyl N-[[5-chloro-4-(difluoromethoxy)-2-pyridinyl]methyl]carbamate
CID 137346829
[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methylazanium
CID 171731788
(2S)-N-[[5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]-2-(hydroxymethyl)azetidine-1-carboxamide
CID 171519776
tert-butyl N-[(2,6-dichloropyrimidin-4-yl)methyl]carbamate
CID 170897744
2-(cyclopropylmethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(1,3-thiazol-4-yl)propanoic acid
CID 106490246

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-bromo-5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-bromo-5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]carbamate (CID 177311678) is tert-butyl N-[[3-bromo-5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-bromo-5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-bromo-5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1[nH]c2cc(OCc3cscn3)c(Cl)cc2c1Br.
What is the InChIKey of tert-butyl N-[[3-bromo-5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]carbamate?
The InChIKey is ZXYZAXLQLWNSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrClN3O3S/c1-18(2,3)26-17(24)21-6-14-16(19)11-4-12(20)15(5-13(11)23-14)25-7-10-8-27-9-22-10/h4-5,8-9,23H,6-7H2,1-3H3,(H,21,24).
What are the key properties of tert-butyl N-[[3-bromo-5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]carbamate?
tert-butyl N-[[3-bromo-5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]carbamate has a molecular weight of 472.79 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-bromo-5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]carbamate is sourced from PubChem (CID 177311678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).