tert-butyl N-(3-bromo-2,4-dichloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate

C17H15BrCl2FN3O2 — CID 166680822

IUPACtert-butyl N-(3-bromo-2,4-dichloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(F)cc2c1[nH]c1nc(Cl)c(Br)c(Cl)c12
InChIInChI=1S/C17H15BrCl2FN3O2/c1-17(2,3)26-16(25)24(4)9-6-7(21)5-8-10-12(19)11(18)14(20)23-15(10)22-13(8)9/h5-6H,1-4H3,(H,22,23)
InChIKeyWDIOMNGUZDETHB-UHFFFAOYSA-N
MW463.13 g/mol
LogP6.30
Rot. Bonds1

About tert-butyl N-(3-bromo-2,4-dichloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate

tert-butyl N-(3-bromo-2,4-dichloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate (PubChem CID 166680822) has the molecular formula C17H15BrCl2FN3O2 and a molecular weight of 463.13 g/mol. Its IUPAC name is tert-butyl N-(3-bromo-2,4-dichloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(3-bromo-2,4-dichloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate
PubChem CID166680822
Molecular FormulaC17H15BrCl2FN3O2
Molecular Weight463.13 g/mol
Exact Mass460.97
IUPAC Nametert-butyl N-(3-bromo-2,4-dichloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(F)cc2c1[nH]c1nc(Cl)c(Br)c(Cl)c12
InChIInChI=1S/C17H15BrCl2FN3O2/c1-17(2,3)26-16(25)24(4)9-6-7(21)5-8-10-12(19)11(18)14(20)23-15(10)22-13(8)9/h5-6H,1-4H3,(H,22,23)
InChIKeyWDIOMNGUZDETHB-UHFFFAOYSA-N
XLogP6.30
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.13
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate
CID 140943973
tert-butyl N-(3,4-dichloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-ethylcarbamate
CID 140943966
tert-butyl N-(3,4-dichloro-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate
CID 135346879
tert-butyl N-[4-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate
CID 130337324
tert-butyl N-ethyl-N-[6-fluoro-2,4-bis(methylsulfanyl)-9H-pyrimido[4,5-b]indol-8-yl]carbamate
CID 175765197
5-[[4-(6-aminohexylamino)-6-fluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrimido[4,5-b]indol-2-yl]oxy]-4,6-dimethylpyridine-3-carboxylic acid
CID 118340269
tert-butyl N-[4-[3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-fluoro-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate
CID 123388172
tert-butyl N-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate
CID 77475050
tert-butyl N-[3-chloro-4-(dimethylamino)-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl]-N-methylcarbamate
CID 135346539
tert-butyl N-ethyl-N-[6-fluoro-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-yl]carbamate
CID 175765189
tert-butyl N-(2,6-difluoro-4-pyridinyl)-N-methylcarbamate
CID 177301285
chloromethyl N-[6-fluoro-4-[(1R,4R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate
CID 144589720

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-bromo-2,4-dichloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(3-bromo-2,4-dichloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate (CID 166680822) is tert-butyl N-(3-bromo-2,4-dichloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(3-bromo-2,4-dichloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(3-bromo-2,4-dichloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1cc(F)cc2c1[nH]c1nc(Cl)c(Br)c(Cl)c12.
What is the InChIKey of tert-butyl N-(3-bromo-2,4-dichloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate?
The InChIKey is WDIOMNGUZDETHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrCl2FN3O2/c1-17(2,3)26-16(25)24(4)9-6-7(21)5-8-10-12(19)11(18)14(20)23-15(10)22-13(8)9/h5-6H,1-4H3,(H,22,23).
What are the key properties of tert-butyl N-(3-bromo-2,4-dichloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate?
tert-butyl N-(3-bromo-2,4-dichloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate has a molecular weight of 463.13 g/mol, XLogP of 6.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-bromo-2,4-dichloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate is sourced from PubChem (CID 166680822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).