tert-butyl N-[7-(3,4-difluoroanilino)-9-methyl-1,2,3,4-tetrahydrocarbazol-3-yl]-N-methylcarbamate

C25H29F2N3O2 — CID 58512318

IUPACtert-butyl N-[7-(3,4-difluoroanilino)-9-methyl-1,2,3,4-tetrahydrocarbazol-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCc2c(c3ccc(Nc4ccc(F)c(F)c4)cc3n2C)C1
InChIInChI=1S/C25H29F2N3O2/c1-25(2,3)32-24(31)29(4)17-8-11-22-19(14-17)18-9-6-16(13-23(18)30(22)5)28-15-7-10-20(26)21(27)12-15/h6-7,9-10,12-13,17,28H,8,11,14H2,1-5H3
InChIKeyLOSMRVGFAFSVRO-UHFFFAOYSA-N
MW441.52 g/mol
LogP5.92
Rot. Bonds3

About tert-butyl N-[7-(3,4-difluoroanilino)-9-methyl-1,2,3,4-tetrahydrocarbazol-3-yl]-N-methylcarbamate

tert-butyl N-[7-(3,4-difluoroanilino)-9-methyl-1,2,3,4-tetrahydrocarbazol-3-yl]-N-methylcarbamate (PubChem CID 58512318) has the molecular formula C25H29F2N3O2 and a molecular weight of 441.52 g/mol. Its IUPAC name is tert-butyl N-[7-(3,4-difluoroanilino)-9-methyl-1,2,3,4-tetrahydrocarbazol-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[7-(3,4-difluoroanilino)-9-methyl-1,2,3,4-tetrahydrocarbazol-3-yl]-N-methylcarbamate
PubChem CID58512318
Molecular FormulaC25H29F2N3O2
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Nametert-butyl N-[7-(3,4-difluoroanilino)-9-methyl-1,2,3,4-tetrahydrocarbazol-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCc2c(c3ccc(Nc4ccc(F)c(F)c4)cc3n2C)C1
InChIInChI=1S/C25H29F2N3O2/c1-25(2,3)32-24(31)29(4)17-8-11-22-19(14-17)18-9-6-16(13-23(18)30(22)5)28-15-7-10-20(26)21(27)12-15/h6-7,9-10,12-13,17,28H,8,11,14H2,1-5H3
InChIKeyLOSMRVGFAFSVRO-UHFFFAOYSA-N
XLogP5.92
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.52
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-(3,4-difluoroanilino)-9-methyl-1,2,3,4-tetrahydrocarbazol-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[7-(3,4-difluoroanilino)-9-methyl-1,2,3,4-tetrahydrocarbazol-3-yl]-N-methylcarbamate (CID 58512318) is tert-butyl N-[7-(3,4-difluoroanilino)-9-methyl-1,2,3,4-tetrahydrocarbazol-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[7-(3,4-difluoroanilino)-9-methyl-1,2,3,4-tetrahydrocarbazol-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[7-(3,4-difluoroanilino)-9-methyl-1,2,3,4-tetrahydrocarbazol-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CCc2c(c3ccc(Nc4ccc(F)c(F)c4)cc3n2C)C1.
What is the InChIKey of tert-butyl N-[7-(3,4-difluoroanilino)-9-methyl-1,2,3,4-tetrahydrocarbazol-3-yl]-N-methylcarbamate?
The InChIKey is LOSMRVGFAFSVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N3O2/c1-25(2,3)32-24(31)29(4)17-8-11-22-19(14-17)18-9-6-16(13-23(18)30(22)5)28-15-7-10-20(26)21(27)12-15/h6-7,9-10,12-13,17,28H,8,11,14H2,1-5H3.
What are the key properties of tert-butyl N-[7-(3,4-difluoroanilino)-9-methyl-1,2,3,4-tetrahydrocarbazol-3-yl]-N-methylcarbamate?
tert-butyl N-[7-(3,4-difluoroanilino)-9-methyl-1,2,3,4-tetrahydrocarbazol-3-yl]-N-methylcarbamate has a molecular weight of 441.52 g/mol, XLogP of 5.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-(3,4-difluoroanilino)-9-methyl-1,2,3,4-tetrahydrocarbazol-3-yl]-N-methylcarbamate is sourced from PubChem (CID 58512318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).