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

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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).