1,3-dicyclohexyl-2-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]guanidine;2-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]-1,3-di(propan-2-yl)guanidine

C62H70F4N10O2 — CID 162016480

IUPAC1,3-dicyclohexyl-2-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]guanidine;2-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]-1,3-di(propan-2-yl)guanidine
SMILESCC(C)NC(=NCCCOc1c2[nH]c3ccc(F)cc3c2cc2c1[nH]c1ccc(F)cc12)NC(C)C.Fc1ccc2[nH]c3c(OCCCN=C(NC4CCCCC4)NC4CCCCC4)c4[nH]c5ccc(F)cc5c4cc3c2c1
InChIInChI=1S/C34H39F2N5O.C28H31F2N5O/c35-21-12-14-29-25(18-21)27-20-28-26-19-22(36)13-15-30(26)41-32(28)33(31(27)40-29)42-17-7-16-37-34(38-23-8-3-1-4-9-23)39-24-10-5-2-6-11-24;1-15(2)32-28(33-16(3)4)31-10-5-11-36-27-25-21(19-12-17(29)6-8-23(19)34-25)14-22-20-13-18(30)7-9-24(20)35-26(22)27/h12-15,18-20,23-24,40-41H,1-11,16-17H2,(H2,37,38,39);6-9,12-16,34-35H,5,10-11H2,1-4H3,(H2,31,32,33)
InChIKeyYUECCFZDDFUZGU-UHFFFAOYSA-N
MW1063.30 g/mol
LogP14.56
Rot. Bonds14

About 1,3-dicyclohexyl-2-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]guanidine;2-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]-1,3-di(propan-2-yl)guanidine

1,3-dicyclohexyl-2-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]guanidine;2-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]-1,3-di(propan-2-yl)guanidine (PubChem CID 162016480) has the molecular formula C62H70F4N10O2 and a molecular weight of 1063.30 g/mol. Its IUPAC name is 1,3-dicyclohexyl-2-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]guanidine;2-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]-1,3-di(propan-2-yl)guanidine.

Molecular Properties

Compound Name1,3-dicyclohexyl-2-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]guanidine;2-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]-1,3-di(propan-2-yl)guanidine
PubChem CID162016480
Molecular FormulaC62H70F4N10O2
Molecular Weight1063.30 g/mol
Exact Mass1062.56
IUPAC Name1,3-dicyclohexyl-2-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]guanidine;2-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]-1,3-di(propan-2-yl)guanidine
SMILESCC(C)NC(=NCCCOc1c2[nH]c3ccc(F)cc3c2cc2c1[nH]c1ccc(F)cc12)NC(C)C.Fc1ccc2[nH]c3c(OCCCN=C(NC4CCCCC4)NC4CCCCC4)c4[nH]c5ccc(F)cc5c4cc3c2c1
InChIInChI=1S/C34H39F2N5O.C28H31F2N5O/c35-21-12-14-29-25(18-21)27-20-28-26-19-22(36)13-15-30(26)41-32(28)33(31(27)40-29)42-17-7-16-37-34(38-23-8-3-1-4-9-23)39-24-10-5-2-6-11-24;1-15(2)32-28(33-16(3)4)31-10-5-11-36-27-25-21(19-12-17(29)6-8-23(19)34-25)14-22-20-13-18(30)7-9-24(20)35-26(22)27/h12-15,18-20,23-24,40-41H,1-11,16-17H2,(H2,37,38,39);6-9,12-16,34-35H,5,10-11H2,1-4H3,(H2,31,32,33)
InChIKeyYUECCFZDDFUZGU-UHFFFAOYSA-N
XLogP14.56
TPSA154.46 Ų
H-Bond Donors8
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.30
LogP ≤ 514.56
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1,3-dicyclohexyl-2-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]guanidine;2-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]-1,3-di(propan-2-yl)guanidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3-dicyclohexyl-2-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]guanidine;2-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]-1,3-di(propan-2-yl)guanidine?
The IUPAC name of 1,3-dicyclohexyl-2-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]guanidine;2-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]-1,3-di(propan-2-yl)guanidine (CID 162016480) is 1,3-dicyclohexyl-2-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]guanidine;2-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]-1,3-di(propan-2-yl)guanidine.
What is the SMILES notation for 1,3-dicyclohexyl-2-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]guanidine;2-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]-1,3-di(propan-2-yl)guanidine?
The canonical SMILES for 1,3-dicyclohexyl-2-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]guanidine;2-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]-1,3-di(propan-2-yl)guanidine is CC(C)NC(=NCCCOc1c2[nH]c3ccc(F)cc3c2cc2c1[nH]c1ccc(F)cc12)NC(C)C.Fc1ccc2[nH]c3c(OCCCN=C(NC4CCCCC4)NC4CCCCC4)c4[nH]c5ccc(F)cc5c4cc3c2c1.
What is the InChIKey of 1,3-dicyclohexyl-2-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]guanidine;2-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]-1,3-di(propan-2-yl)guanidine?
The InChIKey is YUECCFZDDFUZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F2N5O.C28H31F2N5O/c35-21-12-14-29-25(18-21)27-20-28-26-19-22(36)13-15-30(26)41-32(28)33(31(27)40-29)42-17-7-16-37-34(38-23-8-3-1-4-9-23)39-24-10-5-2-6-11-24;1-15(2)32-28(33-16(3)4)31-10-5-11-36-27-25-21(19-12-17(29)6-8-23(19)34-25)14-22-20-13-18(30)7-9-24(20)35-26(22)27/h12-15,18-20,23-24,40-41H,1-11,16-17H2,(H2,37,38,39);6-9,12-16,34-35H,5,10-11H2,1-4H3,(H2,31,32,33).
What are the key properties of 1,3-dicyclohexyl-2-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]guanidine;2-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]-1,3-di(propan-2-yl)guanidine?
1,3-dicyclohexyl-2-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]guanidine;2-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]-1,3-di(propan-2-yl)guanidine has a molecular weight of 1063.30 g/mol, XLogP of 14.56, 14 rotatable bonds, 8 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dicyclohexyl-2-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]guanidine;2-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]-1,3-di(propan-2-yl)guanidine is sourced from PubChem (CID 162016480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).