tert-butyl N-[[3-bromo-6,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-2-yl]methyl]carbamate

C19H24BrCl2N3O4 — CID 170427888

IUPACtert-butyl N-[[3-bromo-6,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1[nH]c2c(Cl)c(Cl)cc(NC(=O)OC(C)(C)C)c2c1Br
InChIInChI=1S/C19H24BrCl2N3O4/c1-18(2,3)28-16(26)23-8-11-13(20)12-10(25-17(27)29-19(4,5)6)7-9(21)14(22)15(12)24-11/h7,24H,8H2,1-6H3,(H,23,26)(H,25,27)
InChIKeyTYYRQXLDPRRIKQ-UHFFFAOYSA-N
MW509.23 g/mol
LogP6.61
Rot. Bonds3

About tert-butyl N-[[3-bromo-6,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-2-yl]methyl]carbamate

tert-butyl N-[[3-bromo-6,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-2-yl]methyl]carbamate (PubChem CID 170427888) has the molecular formula C19H24BrCl2N3O4 and a molecular weight of 509.23 g/mol. Its IUPAC name is tert-butyl N-[[3-bromo-6,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-bromo-6,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-2-yl]methyl]carbamate
PubChem CID170427888
Molecular FormulaC19H24BrCl2N3O4
Molecular Weight509.23 g/mol
Exact Mass507.03
IUPAC Nametert-butyl N-[[3-bromo-6,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1[nH]c2c(Cl)c(Cl)cc(NC(=O)OC(C)(C)C)c2c1Br
InChIInChI=1S/C19H24BrCl2N3O4/c1-18(2,3)28-16(26)23-8-11-13(20)12-10(25-17(27)29-19(4,5)6)7-9(21)14(22)15(12)24-11/h7,24H,8H2,1-6H3,(H,23,26)(H,25,27)
InChIKeyTYYRQXLDPRRIKQ-UHFFFAOYSA-N
XLogP6.61
TPSA92.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.23
LogP ≤ 56.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(2-bromo-5-chloro-4-fluorophenyl)carbamate
CID 69110389
tert-butyl N-(10-bromo-6,7-dichloro-2-ethyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)carbamate
CID 170427674
tert-butyl N-(2,5-dichlorophenyl)carbamate
CID 4935502
tert-butyl N-[6,7-dichloro-2-[2-(oxan-2-yloxy)ethyl]-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]carbamate
CID 170427927
tert-butyl N-(5-chloro-2,4-difluorophenyl)carbamate
CID 131118705
tert-butyl N-[(3,5-dichloro-4-hydroxyphenyl)methyl]carbamate
CID 20610080
tert-butyl N-[[3-bromo-5-chloro-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]carbamate
CID 177311678
tert-butyl N-[(4-bromo-3-carbamoyl-1H-pyrazol-5-yl)methyl]carbamate
CID 154980251
tert-butyl N-(2-bromo-5-chlorothiophen-3-yl)carbamate
CID 155388751
tert-butyl N-(2-amino-5-chloro-4-methylphenyl)carbamate
CID 69489430
tert-butyl N-(5-chloro-2-oxo-1H-pyridin-3-yl)carbamate
CID 138675843
tert-butyl N-[4-iodo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamate
CID 134814577

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-bromo-6,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-bromo-6,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-2-yl]methyl]carbamate (CID 170427888) is tert-butyl N-[[3-bromo-6,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-bromo-6,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-bromo-6,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1[nH]c2c(Cl)c(Cl)cc(NC(=O)OC(C)(C)C)c2c1Br.
What is the InChIKey of tert-butyl N-[[3-bromo-6,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-2-yl]methyl]carbamate?
The InChIKey is TYYRQXLDPRRIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrCl2N3O4/c1-18(2,3)28-16(26)23-8-11-13(20)12-10(25-17(27)29-19(4,5)6)7-9(21)14(22)15(12)24-11/h7,24H,8H2,1-6H3,(H,23,26)(H,25,27).
What are the key properties of tert-butyl N-[[3-bromo-6,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-2-yl]methyl]carbamate?
tert-butyl N-[[3-bromo-6,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-2-yl]methyl]carbamate has a molecular weight of 509.23 g/mol, XLogP of 6.61, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-bromo-6,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-2-yl]methyl]carbamate is sourced from PubChem (CID 170427888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).