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

C23H23Cl3FN5 — CID 171793421

IUPAC2-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]guanidine;ethane
SMILESCC.NC(N)=NCCc1cc(Nc2cc(F)c(Cl)cc2Cl)cc2c1[nH]c1ccc(Cl)cc12
InChIInChI=1S/C21H17Cl3FN5.C2H6/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;1-2/h1-2,5-9,29-30H,3-4H2,(H4,26,27,28);1-2H3
InChIKeyWUMABKAAHMEOPF-UHFFFAOYSA-N
MW494.83 g/mol
LogP7.01
Rot. Bonds5

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

2-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]guanidine;ethane (PubChem CID 171793421) has the molecular formula C23H23Cl3FN5 and a molecular weight of 494.83 g/mol. Its IUPAC name is 2-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]guanidine;ethane.

Molecular Properties

Compound Name2-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]guanidine;ethane
PubChem CID171793421
Molecular FormulaC23H23Cl3FN5
Molecular Weight494.83 g/mol
Exact Mass493.10
IUPAC Name2-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]guanidine;ethane
SMILESCC.NC(N)=NCCc1cc(Nc2cc(F)c(Cl)cc2Cl)cc2c1[nH]c1ccc(Cl)cc12
InChIInChI=1S/C21H17Cl3FN5.C2H6/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;1-2/h1-2,5-9,29-30H,3-4H2,(H4,26,27,28);1-2H3
InChIKeyWUMABKAAHMEOPF-UHFFFAOYSA-N
XLogP7.01
TPSA92.22 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.83
LogP ≤ 57.01
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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Related Compounds

2-[2-[6-chloro-3-(1H-pyrazol-4-ylamino)-9H-carbazol-1-yl]ethyl]guanidine
CID 171793695
2-[[6-chloro-3-(3-chloro-4-methylanilino)-9H-carbazol-1-yl]methyl]guanidine
CID 171793368
N'-[2-[6-chloro-3-(4-methylanilino)-9H-carbazol-1-yl]ethyl]methanimidamide;N-methylhydroxylamine
CID 171793390
N'-[2-[6-chloro-3-[(4,5-dichloro-2-pyridinyl)amino]-9H-carbazol-1-yl]ethyl]methanimidamide
CID 171794080
3,4-dichloro-N'-[6-chloro-1-[2-(diaminomethylideneamino)ethyl]-9H-carbazol-3-yl]benzenecarboximidamide
CID 171793383
1-(2-aminoethyl)-6-chloro-N-(4,5-dichloro-2-pyridinyl)-9H-carbazol-3-amine
CID 171793183
1-[2-[6-chloro-3-(1H-pyrazol-5-ylamino)-9H-carbazol-1-yl]ethyl]-2-methylguanidine
CID 171793896
2-[6-chloro-3-(4-chloroanilino)-9H-carbazol-1-yl]acetamide
CID 171794132
1-(2-aminoethyl)-6-chloro-N-(1H-pyrazol-5-yl)-9H-carbazol-3-amine
CID 171793594
2-[6-chloro-3-(4-methylanilino)-9H-carbazol-1-yl]acetamide
CID 171793226
1-(2-aminoethyl)-N-(3,4-dichlorophenyl)-6-methyl-9H-carbazol-3-amine
CID 174337362
1-(2-aminoethyl)-N-(2-chloro-4-methylphenyl)-9H-carbazol-3-amine
CID 171793556

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;ethane?
The IUPAC name of 2-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]guanidine;ethane (CID 171793421) is 2-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]guanidine;ethane.
What is the SMILES notation for 2-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]guanidine;ethane?
The canonical SMILES for 2-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]guanidine;ethane is CC.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;ethane?
The InChIKey is WUMABKAAHMEOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl3FN5.C2H6/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;1-2/h1-2,5-9,29-30H,3-4H2,(H4,26,27,28);1-2H3.
What are the key properties of 2-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]guanidine;ethane?
2-[2-[6-chloro-3-(2,4-dichloro-5-fluoroanilino)-9H-carbazol-1-yl]ethyl]guanidine;ethane has a molecular weight of 494.83 g/mol, XLogP of 7.01, 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;ethane is sourced from PubChem (CID 171793421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).