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

C21H22FN3O2 — CID 89098768

IUPACmethyl N-[6-amino-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]carbamate
SMILESCOC(=O)NC1CCc2c(c3cc(N)ccc3n2Cc2cccc(F)c2)C1
InChIInChI=1S/C21H22FN3O2/c1-27-21(26)24-16-6-8-20-18(11-16)17-10-15(23)5-7-19(17)25(20)12-13-3-2-4-14(22)9-13/h2-5,7,9-10,16H,6,8,11-12,23H2,1H3,(H,24,26)
InChIKeySHMLCEGYTDMWHD-UHFFFAOYSA-N
MW367.42 g/mol
LogP3.62
Rot. Bonds3

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

methyl N-[6-amino-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]carbamate (PubChem CID 89098768) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is methyl N-[6-amino-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-amino-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]carbamate
PubChem CID89098768
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Namemethyl N-[6-amino-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]carbamate
SMILESCOC(=O)NC1CCc2c(c3cc(N)ccc3n2Cc2cccc(F)c2)C1
InChIInChI=1S/C21H22FN3O2/c1-27-21(26)24-16-6-8-20-18(11-16)17-10-15(23)5-7-19(17)25(20)12-13-3-2-4-14(22)9-13/h2-5,7,9-10,16H,6,8,11-12,23H2,1H3,(H,24,26)
InChIKeySHMLCEGYTDMWHD-UHFFFAOYSA-N
XLogP3.62
TPSA69.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 53.62
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 methyl N-[6-amino-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]carbamate?
The IUPAC name of methyl N-[6-amino-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]carbamate (CID 89098768) is methyl N-[6-amino-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]carbamate.
What is the SMILES notation for methyl N-[6-amino-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]carbamate?
The canonical SMILES for methyl N-[6-amino-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]carbamate is COC(=O)NC1CCc2c(c3cc(N)ccc3n2Cc2cccc(F)c2)C1.
What is the InChIKey of methyl N-[6-amino-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]carbamate?
The InChIKey is SHMLCEGYTDMWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-27-21(26)24-16-6-8-20-18(11-16)17-10-15(23)5-7-19(17)25(20)12-13-3-2-4-14(22)9-13/h2-5,7,9-10,16H,6,8,11-12,23H2,1H3,(H,24,26).
What are the key properties of methyl N-[6-amino-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]carbamate?
methyl N-[6-amino-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]carbamate has a molecular weight of 367.42 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-amino-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]carbamate is sourced from PubChem (CID 89098768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).