2-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]guanidine

C21H17Cl3FN5 — CID 171793422

IUPAC2-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]guanidine
SMILESNC(N)=NCCc1cc(Nc2cc(F)c(Cl)cc2Cl)cc2c1[nH]c1ccc(Cl)cc12
InChIInChI=1S/C21H17Cl3FN5/c22-11-1-2-18-13(6-11)14-7-12(29-19-9-17(25)15(23)8-16(19)24)5-10(20(14)30-18)3-4-28-21(26)27/h1-2,5-9,29-30H,3-4H2,(H4,26,27,28)
InChIKeyHSLBDRKUFDSOMK-UHFFFAOYSA-N
MW464.76 g/mol
LogP5.98
Rot. Bonds5

About 2-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]guanidine

2-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]guanidine (PubChem CID 171793422) has the molecular formula C21H17Cl3FN5 and a molecular weight of 464.76 g/mol. Its IUPAC name is 2-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]guanidine.

Molecular Properties

Compound Name2-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]guanidine
PubChem CID171793422
Molecular FormulaC21H17Cl3FN5
Molecular Weight464.76 g/mol
Exact Mass463.05
IUPAC Name2-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]guanidine
SMILESNC(N)=NCCc1cc(Nc2cc(F)c(Cl)cc2Cl)cc2c1[nH]c1ccc(Cl)cc12
InChIInChI=1S/C21H17Cl3FN5/c22-11-1-2-18-13(6-11)14-7-12(29-19-9-17(25)15(23)8-16(19)24)5-10(20(14)30-18)3-4-28-21(26)27/h1-2,5-9,29-30H,3-4H2,(H4,26,27,28)
InChIKeyHSLBDRKUFDSOMK-UHFFFAOYSA-N
XLogP5.98
TPSA92.22 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.76
LogP ≤ 55.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]guanidine?
The IUPAC name of 2-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]guanidine (CID 171793422) is 2-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]guanidine.
What is the SMILES notation for 2-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]guanidine?
The canonical SMILES for 2-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]guanidine is NC(N)=NCCc1cc(Nc2cc(F)c(Cl)cc2Cl)cc2c1[nH]c1ccc(Cl)cc12.
What is the InChIKey of 2-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]guanidine?
The InChIKey is HSLBDRKUFDSOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl3FN5/c22-11-1-2-18-13(6-11)14-7-12(29-19-9-17(25)15(23)8-16(19)24)5-10(20(14)30-18)3-4-28-21(26)27/h1-2,5-9,29-30H,3-4H2,(H4,26,27,28).
What are the key properties of 2-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]guanidine?
2-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]guanidine has a molecular weight of 464.76 g/mol, XLogP of 5.98, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]guanidine is sourced from PubChem (CID 171793422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).