2-[2-[6-(3,4-dichloroanilino)-8-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]ethyl]guanidine

C21H22Cl2FN5 — CID 171793245

IUPAC2-[2-[6-(3,4-dichloroanilino)-8-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]ethyl]guanidine
SMILESNC(N)=NCCn1c2c(c3cc(Nc4ccc(Cl)c(Cl)c4)cc(F)c31)CCCC2
InChIInChI=1S/C21H22Cl2FN5/c22-16-6-5-12(10-17(16)23)28-13-9-15-14-3-1-2-4-19(14)29(8-7-27-21(25)26)20(15)18(24)11-13/h5-6,9-11,28H,1-4,7-8H2,(H4,25,26,27)
InChIKeyBPXFVDNQJLNNFK-UHFFFAOYSA-N
MW434.35 g/mol
LogP4.98
Rot. Bonds5

About 2-[2-[6-(3,4-dichloroanilino)-8-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]ethyl]guanidine

2-[2-[6-(3,4-dichloroanilino)-8-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]ethyl]guanidine (PubChem CID 171793245) has the molecular formula C21H22Cl2FN5 and a molecular weight of 434.35 g/mol. Its IUPAC name is 2-[2-[6-(3,4-dichloroanilino)-8-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]ethyl]guanidine.

Molecular Properties

Compound Name2-[2-[6-(3,4-dichloroanilino)-8-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]ethyl]guanidine
PubChem CID171793245
Molecular FormulaC21H22Cl2FN5
Molecular Weight434.35 g/mol
Exact Mass433.12
IUPAC Name2-[2-[6-(3,4-dichloroanilino)-8-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]ethyl]guanidine
SMILESNC(N)=NCCn1c2c(c3cc(Nc4ccc(Cl)c(Cl)c4)cc(F)c31)CCCC2
InChIInChI=1S/C21H22Cl2FN5/c22-16-6-5-12(10-17(16)23)28-13-9-15-14-3-1-2-4-19(14)29(8-7-27-21(25)26)20(15)18(24)11-13/h5-6,9-11,28H,1-4,7-8H2,(H4,25,26,27)
InChIKeyBPXFVDNQJLNNFK-UHFFFAOYSA-N
XLogP4.98
TPSA81.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.35
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-(3,4-dichloroanilino)-8-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]ethyl]guanidine?
The IUPAC name of 2-[2-[6-(3,4-dichloroanilino)-8-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]ethyl]guanidine (CID 171793245) is 2-[2-[6-(3,4-dichloroanilino)-8-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]ethyl]guanidine.
What is the SMILES notation for 2-[2-[6-(3,4-dichloroanilino)-8-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]ethyl]guanidine?
The canonical SMILES for 2-[2-[6-(3,4-dichloroanilino)-8-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]ethyl]guanidine is NC(N)=NCCn1c2c(c3cc(Nc4ccc(Cl)c(Cl)c4)cc(F)c31)CCCC2.
What is the InChIKey of 2-[2-[6-(3,4-dichloroanilino)-8-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]ethyl]guanidine?
The InChIKey is BPXFVDNQJLNNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2FN5/c22-16-6-5-12(10-17(16)23)28-13-9-15-14-3-1-2-4-19(14)29(8-7-27-21(25)26)20(15)18(24)11-13/h5-6,9-11,28H,1-4,7-8H2,(H4,25,26,27).
What are the key properties of 2-[2-[6-(3,4-dichloroanilino)-8-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]ethyl]guanidine?
2-[2-[6-(3,4-dichloroanilino)-8-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]ethyl]guanidine has a molecular weight of 434.35 g/mol, XLogP of 4.98, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-(3,4-dichloroanilino)-8-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]ethyl]guanidine is sourced from PubChem (CID 171793245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).