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

C19H21ClF2N4O2 — CID 135346539

IUPACtert-butyl N-[3-chloro-4-(dimethylamino)-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl]-N-methylcarbamate
SMILESCN(C)c1c(Cl)cnc2[nH]c3c(N(C)C(=O)OC(C)(C)C)cc(F)c(F)c3c12
InChIInChI=1S/C19H21ClF2N4O2/c1-19(2,3)28-18(27)26(6)11-7-10(21)14(22)12-13-16(25(4)5)9(20)8-23-17(13)24-15(11)12/h7-8H,1-6H3,(H,23,24)
InChIKeyQVQPLBNOVYIBNL-UHFFFAOYSA-N
MW410.85 g/mol
LogP5.09
Rot. Bonds2

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

tert-butyl N-[3-chloro-4-(dimethylamino)-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl]-N-methylcarbamate (PubChem CID 135346539) has the molecular formula C19H21ClF2N4O2 and a molecular weight of 410.85 g/mol. Its IUPAC name is tert-butyl N-[3-chloro-4-(dimethylamino)-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-chloro-4-(dimethylamino)-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl]-N-methylcarbamate
PubChem CID135346539
Molecular FormulaC19H21ClF2N4O2
Molecular Weight410.85 g/mol
Exact Mass410.13
IUPAC Nametert-butyl N-[3-chloro-4-(dimethylamino)-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl]-N-methylcarbamate
SMILESCN(C)c1c(Cl)cnc2[nH]c3c(N(C)C(=O)OC(C)(C)C)cc(F)c(F)c3c12
InChIInChI=1S/C19H21ClF2N4O2/c1-19(2,3)28-18(27)26(6)11-7-10(21)14(22)12-13-16(25(4)5)9(20)8-23-17(13)24-15(11)12/h7-8H,1-6H3,(H,23,24)
InChIKeyQVQPLBNOVYIBNL-UHFFFAOYSA-N
XLogP5.09
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.85
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

tert-butyl N-(3,4-dichloro-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate
CID 135346879
methyl N-(3,4-dichloro-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate
CID 175121318
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
[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
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-(3,4-dichloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-ethylcarbamate
CID 140943966
tert-butyl N-(3-bromo-2,4-dichloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate
CID 166680822
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-(4-chloro-3-fluoro-2-pyridinyl)-N-methylcarbamate
CID 152843772

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-chloro-4-(dimethylamino)-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-chloro-4-(dimethylamino)-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl]-N-methylcarbamate (CID 135346539) is tert-butyl N-[3-chloro-4-(dimethylamino)-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-chloro-4-(dimethylamino)-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-chloro-4-(dimethylamino)-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl]-N-methylcarbamate is CN(C)c1c(Cl)cnc2[nH]c3c(N(C)C(=O)OC(C)(C)C)cc(F)c(F)c3c12.
What is the InChIKey of tert-butyl N-[3-chloro-4-(dimethylamino)-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl]-N-methylcarbamate?
The InChIKey is QVQPLBNOVYIBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF2N4O2/c1-19(2,3)28-18(27)26(6)11-7-10(21)14(22)12-13-16(25(4)5)9(20)8-23-17(13)24-15(11)12/h7-8H,1-6H3,(H,23,24).
What are the key properties of tert-butyl N-[3-chloro-4-(dimethylamino)-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl]-N-methylcarbamate?
tert-butyl N-[3-chloro-4-(dimethylamino)-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl]-N-methylcarbamate has a molecular weight of 410.85 g/mol, XLogP of 5.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-chloro-4-(dimethylamino)-5,6-difluoro-9H-pyrido[2,3-b]indol-8-yl]-N-methylcarbamate is sourced from PubChem (CID 135346539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).