2-N-(3-fluoro-4-methoxyphenyl)-6-N,9-dimethyl-5,6,7,8-tetrahydrocarbazole-2,6-diamine

C21H24FN3O — CID 121382344

IUPAC2-N-(3-fluoro-4-methoxyphenyl)-6-N,9-dimethyl-5,6,7,8-tetrahydrocarbazole-2,6-diamine
SMILESCNC1CCc2c(c3ccc(Nc4ccc(OC)c(F)c4)cc3n2C)C1
InChIInChI=1S/C21H24FN3O/c1-23-13-5-8-19-17(10-13)16-7-4-15(12-20(16)25(19)2)24-14-6-9-21(26-3)18(22)11-14/h4,6-7,9,11-13,23-24H,5,8,10H2,1-3H3
InChIKeyAELJRSCQQQZNDN-UHFFFAOYSA-N
MW353.44 g/mol
LogP4.15
Rot. Bonds4

About 2-N-(3-fluoro-4-methoxyphenyl)-6-N,9-dimethyl-5,6,7,8-tetrahydrocarbazole-2,6-diamine

2-N-(3-fluoro-4-methoxyphenyl)-6-N,9-dimethyl-5,6,7,8-tetrahydrocarbazole-2,6-diamine (PubChem CID 121382344) has the molecular formula C21H24FN3O and a molecular weight of 353.44 g/mol. Its IUPAC name is 2-N-(3-fluoro-4-methoxyphenyl)-6-N,9-dimethyl-5,6,7,8-tetrahydrocarbazole-2,6-diamine.

Molecular Properties

Compound Name2-N-(3-fluoro-4-methoxyphenyl)-6-N,9-dimethyl-5,6,7,8-tetrahydrocarbazole-2,6-diamine
PubChem CID121382344
Molecular FormulaC21H24FN3O
Molecular Weight353.44 g/mol
Exact Mass353.19
IUPAC Name2-N-(3-fluoro-4-methoxyphenyl)-6-N,9-dimethyl-5,6,7,8-tetrahydrocarbazole-2,6-diamine
SMILESCNC1CCc2c(c3ccc(Nc4ccc(OC)c(F)c4)cc3n2C)C1
InChIInChI=1S/C21H24FN3O/c1-23-13-5-8-19-17(10-13)16-7-4-15(12-20(16)25(19)2)24-14-6-9-21(26-3)18(22)11-14/h4,6-7,9,11-13,23-24H,5,8,10H2,1-3H3
InChIKeyAELJRSCQQQZNDN-UHFFFAOYSA-N
XLogP4.15
TPSA38.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 54.15
H-Bond Donors ≤ 52
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 2-N-(3-fluoro-4-methoxyphenyl)-6-N,9-dimethyl-5,6,7,8-tetrahydrocarbazole-2,6-diamine?
The IUPAC name of 2-N-(3-fluoro-4-methoxyphenyl)-6-N,9-dimethyl-5,6,7,8-tetrahydrocarbazole-2,6-diamine (CID 121382344) is 2-N-(3-fluoro-4-methoxyphenyl)-6-N,9-dimethyl-5,6,7,8-tetrahydrocarbazole-2,6-diamine.
What is the SMILES notation for 2-N-(3-fluoro-4-methoxyphenyl)-6-N,9-dimethyl-5,6,7,8-tetrahydrocarbazole-2,6-diamine?
The canonical SMILES for 2-N-(3-fluoro-4-methoxyphenyl)-6-N,9-dimethyl-5,6,7,8-tetrahydrocarbazole-2,6-diamine is CNC1CCc2c(c3ccc(Nc4ccc(OC)c(F)c4)cc3n2C)C1.
What is the InChIKey of 2-N-(3-fluoro-4-methoxyphenyl)-6-N,9-dimethyl-5,6,7,8-tetrahydrocarbazole-2,6-diamine?
The InChIKey is AELJRSCQQQZNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O/c1-23-13-5-8-19-17(10-13)16-7-4-15(12-20(16)25(19)2)24-14-6-9-21(26-3)18(22)11-14/h4,6-7,9,11-13,23-24H,5,8,10H2,1-3H3.
What are the key properties of 2-N-(3-fluoro-4-methoxyphenyl)-6-N,9-dimethyl-5,6,7,8-tetrahydrocarbazole-2,6-diamine?
2-N-(3-fluoro-4-methoxyphenyl)-6-N,9-dimethyl-5,6,7,8-tetrahydrocarbazole-2,6-diamine has a molecular weight of 353.44 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-fluoro-4-methoxyphenyl)-6-N,9-dimethyl-5,6,7,8-tetrahydrocarbazole-2,6-diamine is sourced from PubChem (CID 121382344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).