tert-butyl N-(3,4-dichloro-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate

C17H15Cl2F2N3O2 — CID 135346879

IUPACtert-butyl N-(3,4-dichloro-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(F)c(F)c2c1[nH]c1ncc(Cl)c(Cl)c12
InChIInChI=1S/C17H15Cl2F2N3O2/c1-17(2,3)26-16(25)24(4)9-5-8(20)13(21)11-10-12(19)7(18)6-22-15(10)23-14(9)11/h5-6H,1-4H3,(H,22,23)
InChIKeyXEMKUQIHSKULJK-UHFFFAOYSA-N
MW402.23 g/mol
LogP5.67
Rot. Bonds1

About tert-butyl N-(3,4-dichloro-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate

tert-butyl N-(3,4-dichloro-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate (PubChem CID 135346879) has the molecular formula C17H15Cl2F2N3O2 and a molecular weight of 402.23 g/mol. Its IUPAC name is tert-butyl N-(3,4-dichloro-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(3,4-dichloro-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate
PubChem CID135346879
Molecular FormulaC17H15Cl2F2N3O2
Molecular Weight402.23 g/mol
Exact Mass401.05
IUPAC Nametert-butyl N-(3,4-dichloro-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(F)c(F)c2c1[nH]c1ncc(Cl)c(Cl)c12
InChIInChI=1S/C17H15Cl2F2N3O2/c1-17(2,3)26-16(25)24(4)9-5-8(20)13(21)11-10-12(19)7(18)6-22-15(10)23-14(9)11/h5-6H,1-4H3,(H,22,23)
InChIKeyXEMKUQIHSKULJK-UHFFFAOYSA-N
XLogP5.67
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.23
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-(3,4-dichloro-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate with MolForge

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Related Compounds

tert-butyl N-[3-chloro-4-(dimethylamino)-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl]-N-methylcarbamate
CID 135346539
methyl N-(3,4-dichloro-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate
CID 175121318
tert-butyl N-(3,4-dichloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-ethylcarbamate
CID 140943966
[3-chloro-5,6-difluoro-4-[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-azaspiro[2.4]heptan-5-yl]-9H-pyrido[2,3-b]indol-8-yl]-methylcarbamic acid
CID 166680787
ethyl 7-[4-(dimethylamino)-5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylate
CID 155775763
tert-butyl N-(3-bromo-2,4-dichloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate
CID 166680822
6-[4-(5-azaspiro[2.4]heptan-5-yl)-5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 166655969
tert-butyl N-(6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate
CID 140943973
tert-butyl 6-[4-[(3aR,6aR)-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 163253779
ethyl 6-[5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[3-(trifluoromethyl)piperazin-1-yl]-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 135346988
tert-butyl N-(6-fluoro-5-methylsulfonyl-2,4-diphenyl-9H-pyrimido[4,5-b]indol-8-yl)-N-methylcarbamate
CID 121304790
tert-butyl N-[2-[2-[1-di(propan-2-yloxy)phosphoryloxyethyl]pyrimidin-5-yl]oxy-5,6-difluoro-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate
CID 123419477

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3,4-dichloro-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(3,4-dichloro-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate (CID 135346879) is tert-butyl N-(3,4-dichloro-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(3,4-dichloro-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(3,4-dichloro-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1cc(F)c(F)c2c1[nH]c1ncc(Cl)c(Cl)c12.
What is the InChIKey of tert-butyl N-(3,4-dichloro-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate?
The InChIKey is XEMKUQIHSKULJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2F2N3O2/c1-17(2,3)26-16(25)24(4)9-5-8(20)13(21)11-10-12(19)7(18)6-22-15(10)23-14(9)11/h5-6H,1-4H3,(H,22,23).
What are the key properties of tert-butyl N-(3,4-dichloro-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate?
tert-butyl N-(3,4-dichloro-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate has a molecular weight of 402.23 g/mol, XLogP of 5.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3,4-dichloro-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate is sourced from PubChem (CID 135346879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).