tert-butyl N-[6-amino-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]carbamate

C24H28FN3O2 — CID 89384744

IUPACtert-butyl N-[6-amino-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCc2c(c3cc(N)ccc3n2Cc2cccc(F)c2)C1
InChIInChI=1S/C24H28FN3O2/c1-24(2,3)30-23(29)27-18-8-10-22-20(13-18)19-12-17(26)7-9-21(19)28(22)14-15-5-4-6-16(25)11-15/h4-7,9,11-12,18H,8,10,13-14,26H2,1-3H3,(H,27,29)
InChIKeyZOMSZUBGMHBJOG-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.79
Rot. Bonds3

About tert-butyl N-[6-amino-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]carbamate

tert-butyl N-[6-amino-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]carbamate (PubChem CID 89384744) has the molecular formula C24H28FN3O2 and a molecular weight of 409.51 g/mol. Its IUPAC name is tert-butyl N-[6-amino-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-amino-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]carbamate
PubChem CID89384744
Molecular FormulaC24H28FN3O2
Molecular Weight409.51 g/mol
Exact Mass409.22
IUPAC Nametert-butyl N-[6-amino-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCc2c(c3cc(N)ccc3n2Cc2cccc(F)c2)C1
InChIInChI=1S/C24H28FN3O2/c1-24(2,3)30-23(29)27-18-8-10-22-20(13-18)19-12-17(26)7-9-21(19)28(22)14-15-5-4-6-16(25)11-15/h4-7,9,11-12,18H,8,10,13-14,26H2,1-3H3,(H,27,29)
InChIKeyZOMSZUBGMHBJOG-UHFFFAOYSA-N
XLogP4.79
TPSA69.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-amino-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]carbamate?
The IUPAC name of tert-butyl N-[6-amino-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]carbamate (CID 89384744) is tert-butyl N-[6-amino-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-amino-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-amino-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCc2c(c3cc(N)ccc3n2Cc2cccc(F)c2)C1.
What is the InChIKey of tert-butyl N-[6-amino-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]carbamate?
The InChIKey is ZOMSZUBGMHBJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O2/c1-24(2,3)30-23(29)27-18-8-10-22-20(13-18)19-12-17(26)7-9-21(19)28(22)14-15-5-4-6-16(25)11-15/h4-7,9,11-12,18H,8,10,13-14,26H2,1-3H3,(H,27,29).
What are the key properties of tert-butyl N-[6-amino-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]carbamate?
tert-butyl N-[6-amino-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]carbamate has a molecular weight of 409.51 g/mol, XLogP of 4.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-amino-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]carbamate is sourced from PubChem (CID 89384744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).