3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(1H-indol-2-yl)phenyl]phenoxy]propan-1-amine;3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(4-methylphenyl)phenyl]phenoxy]propan-1-amine;2-[3-[3-[3-[3,5-bis[3-(diaminomethylideneamino)propoxy]phenyl]phenyl]-5-[3-(diaminomethylideneamino)propoxy]phenoxy]propyl]guanidine

C109H145N21O12 — CID 158463116

IUPAC3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(1H-indol-2-yl)phenyl]phenoxy]propan-1-amine;3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(4-methylphenyl)phenyl]phenoxy]propan-1-amine;2-[3-[3-[3-[3,5-bis[3-(diaminomethylideneamino)propoxy]phenyl]phenyl]-5-[3-(diaminomethylideneamino)propoxy]phenoxy]propyl]guanidine
SMILESCc1ccc(-c2cc(-c3cc(OCCCN)cc(OCCCN)c3)cc(-c3cc(OCCCN)cc(OCCCN)c3)c2)cc1.NC(N)=NCCCOc1cc(OCCCN=C(N)N)cc(-c2cccc(-c3cc(OCCCN=C(N)N)cc(OCCCN=C(N)N)c3)c2)c1.NCCCOc1cc(OCCCN)cc(-c2cc(-c3cc(OCCCN)cc(OCCCN)c3)cc(-c3cc4ccccc4[nH]3)c2)c1
InChIInChI=1S/C38H47N5O4.C37H48N4O4.C34H50N12O4/c39-9-3-13-44-33-20-30(21-34(25-33)45-14-4-10-40)28-17-29(19-32(18-28)38-24-27-7-1-2-8-37(27)43-38)31-22-35(46-15-5-11-41)26-36(23-31)47-16-6-12-42;1-27-6-8-28(9-7-27)29-18-30(32-21-34(42-14-2-10-38)25-35(22-32)43-15-3-11-39)20-31(19-29)33-23-36(44-16-4-12-40)26-37(24-33)45-17-5-13-41;35-31(36)43-8-2-12-47-27-17-25(18-28(21-27)48-13-3-9-44-32(37)38)23-6-1-7-24(16-23)26-19-29(49-14-4-10-45-33(39)40)22-30(20-26)50-15-5-11-46-34(41)42/h1-2,7-8,17-26,43H,3-6,9-16,39-42H2;6-9,18-26H,2-5,10-17,38-41H2,1H3;1,6-7,16-22H,2-5,8-15H2,(H4,35,36,43)(H4,37,38,44)(H4,39,40,45)(H4,41,42,46)
InChIKeyHFKRYPIRLLSEBN-UHFFFAOYSA-N
MW1941.49 g/mol
LogP13.18
Rot. Bonds60

About 3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(1H-indol-2-yl)phenyl]phenoxy]propan-1-amine;3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(4-methylphenyl)phenyl]phenoxy]propan-1-amine;2-[3-[3-[3-[3,5-bis[3-(diaminomethylideneamino)propoxy]phenyl]phenyl]-5-[3-(diaminomethylideneamino)propoxy]phenoxy]propyl]guanidine

3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(1H-indol-2-yl)phenyl]phenoxy]propan-1-amine;3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(4-methylphenyl)phenyl]phenoxy]propan-1-amine;2-[3-[3-[3-[3,5-bis[3-(diaminomethylideneamino)propoxy]phenyl]phenyl]-5-[3-(diaminomethylideneamino)propoxy]phenoxy]propyl]guanidine (PubChem CID 158463116) has the molecular formula C109H145N21O12 and a molecular weight of 1941.49 g/mol. Its IUPAC name is 3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(1H-indol-2-yl)phenyl]phenoxy]propan-1-amine;3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(4-methylphenyl)phenyl]phenoxy]propan-1-amine;2-[3-[3-[3-[3,5-bis[3-(diaminomethylideneamino)propoxy]phenyl]phenyl]-5-[3-(diaminomethylideneamino)propoxy]phenoxy]propyl]guanidine.

Molecular Properties

Compound Name3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(1H-indol-2-yl)phenyl]phenoxy]propan-1-amine;3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(4-methylphenyl)phenyl]phenoxy]propan-1-amine;2-[3-[3-[3-[3,5-bis[3-(diaminomethylideneamino)propoxy]phenyl]phenyl]-5-[3-(diaminomethylideneamino)propoxy]phenoxy]propyl]guanidine
PubChem CID158463116
Molecular FormulaC109H145N21O12
Molecular Weight1941.49 g/mol
Exact Mass1940.14
IUPAC Name3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(1H-indol-2-yl)phenyl]phenoxy]propan-1-amine;3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(4-methylphenyl)phenyl]phenoxy]propan-1-amine;2-[3-[3-[3-[3,5-bis[3-(diaminomethylideneamino)propoxy]phenyl]phenyl]-5-[3-(diaminomethylideneamino)propoxy]phenoxy]propyl]guanidine
SMILESCc1ccc(-c2cc(-c3cc(OCCCN)cc(OCCCN)c3)cc(-c3cc(OCCCN)cc(OCCCN)c3)c2)cc1.NC(N)=NCCCOc1cc(OCCCN=C(N)N)cc(-c2cccc(-c3cc(OCCCN=C(N)N)cc(OCCCN=C(N)N)c3)c2)c1.NCCCOc1cc(OCCCN)cc(-c2cc(-c3cc(OCCCN)cc(OCCCN)c3)cc(-c3cc4ccccc4[nH]3)c2)c1
InChIInChI=1S/C38H47N5O4.C37H48N4O4.C34H50N12O4/c39-9-3-13-44-33-20-30(21-34(25-33)45-14-4-10-40)28-17-29(19-32(18-28)38-24-27-7-1-2-8-37(27)43-38)31-22-35(46-15-5-11-41)26-36(23-31)47-16-6-12-42;1-27-6-8-28(9-7-27)29-18-30(32-21-34(42-14-2-10-38)25-35(22-32)43-15-3-11-39)20-31(19-29)33-23-36(44-16-4-12-40)26-37(24-33)45-17-5-13-41;35-31(36)43-8-2-12-47-27-17-25(18-28(21-27)48-13-3-9-44-32(37)38)23-6-1-7-24(16-23)26-19-29(49-14-4-10-45-33(39)40)22-30(20-26)50-15-5-11-46-34(41)42/h1-2,7-8,17-26,43H,3-6,9-16,39-42H2;6-9,18-26H,2-5,10-17,38-41H2,1H3;1,6-7,16-22H,2-5,8-15H2,(H4,35,36,43)(H4,37,38,44)(H4,39,40,45)(H4,41,42,46)
InChIKeyHFKRYPIRLLSEBN-UHFFFAOYSA-N
XLogP13.18
TPSA592.31 Ų
H-Bond Donors17
H-Bond Acceptors24
Rotatable Bonds60
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001941.49
LogP ≤ 513.18
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1024

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 3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(1H-indol-2-yl)phenyl]phenoxy]propan-1-amine;3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(4-methylphenyl)phenyl]phenoxy]propan-1-amine;2-[3-[3-[3-[3,5-bis[3-(diaminomethylideneamino)propoxy]phenyl]phenyl]-5-[3-(diaminomethylideneamino)propoxy]phenoxy]propyl]guanidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(1H-indol-2-yl)phenyl]phenoxy]propan-1-amine;3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(4-methylphenyl)phenyl]phenoxy]propan-1-amine;2-[3-[3-[3-[3,5-bis[3-(diaminomethylideneamino)propoxy]phenyl]phenyl]-5-[3-(diaminomethylideneamino)propoxy]phenoxy]propyl]guanidine?
The IUPAC name of 3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(1H-indol-2-yl)phenyl]phenoxy]propan-1-amine;3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(4-methylphenyl)phenyl]phenoxy]propan-1-amine;2-[3-[3-[3-[3,5-bis[3-(diaminomethylideneamino)propoxy]phenyl]phenyl]-5-[3-(diaminomethylideneamino)propoxy]phenoxy]propyl]guanidine (CID 158463116) is 3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(1H-indol-2-yl)phenyl]phenoxy]propan-1-amine;3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(4-methylphenyl)phenyl]phenoxy]propan-1-amine;2-[3-[3-[3-[3,5-bis[3-(diaminomethylideneamino)propoxy]phenyl]phenyl]-5-[3-(diaminomethylideneamino)propoxy]phenoxy]propyl]guanidine.
What is the SMILES notation for 3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(1H-indol-2-yl)phenyl]phenoxy]propan-1-amine;3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(4-methylphenyl)phenyl]phenoxy]propan-1-amine;2-[3-[3-[3-[3,5-bis[3-(diaminomethylideneamino)propoxy]phenyl]phenyl]-5-[3-(diaminomethylideneamino)propoxy]phenoxy]propyl]guanidine?
The canonical SMILES for 3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(1H-indol-2-yl)phenyl]phenoxy]propan-1-amine;3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(4-methylphenyl)phenyl]phenoxy]propan-1-amine;2-[3-[3-[3-[3,5-bis[3-(diaminomethylideneamino)propoxy]phenyl]phenyl]-5-[3-(diaminomethylideneamino)propoxy]phenoxy]propyl]guanidine is Cc1ccc(-c2cc(-c3cc(OCCCN)cc(OCCCN)c3)cc(-c3cc(OCCCN)cc(OCCCN)c3)c2)cc1.NC(N)=NCCCOc1cc(OCCCN=C(N)N)cc(-c2cccc(-c3cc(OCCCN=C(N)N)cc(OCCCN=C(N)N)c3)c2)c1.NCCCOc1cc(OCCCN)cc(-c2cc(-c3cc(OCCCN)cc(OCCCN)c3)cc(-c3cc4ccccc4[nH]3)c2)c1.
What is the InChIKey of 3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(1H-indol-2-yl)phenyl]phenoxy]propan-1-amine;3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(4-methylphenyl)phenyl]phenoxy]propan-1-amine;2-[3-[3-[3-[3,5-bis[3-(diaminomethylideneamino)propoxy]phenyl]phenyl]-5-[3-(diaminomethylideneamino)propoxy]phenoxy]propyl]guanidine?
The InChIKey is HFKRYPIRLLSEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N5O4.C37H48N4O4.C34H50N12O4/c39-9-3-13-44-33-20-30(21-34(25-33)45-14-4-10-40)28-17-29(19-32(18-28)38-24-27-7-1-2-8-37(27)43-38)31-22-35(46-15-5-11-41)26-36(23-31)47-16-6-12-42;1-27-6-8-28(9-7-27)29-18-30(32-21-34(42-14-2-10-38)25-35(22-32)43-15-3-11-39)20-31(19-29)33-23-36(44-16-4-12-40)26-37(24-33)45-17-5-13-41;35-31(36)43-8-2-12-47-27-17-25(18-28(21-27)48-13-3-9-44-32(37)38)23-6-1-7-24(16-23)26-19-29(49-14-4-10-45-33(39)40)22-30(20-26)50-15-5-11-46-34(41)42/h1-2,7-8,17-26,43H,3-6,9-16,39-42H2;6-9,18-26H,2-5,10-17,38-41H2,1H3;1,6-7,16-22H,2-5,8-15H2,(H4,35,36,43)(H4,37,38,44)(H4,39,40,45)(H4,41,42,46).
What are the key properties of 3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(1H-indol-2-yl)phenyl]phenoxy]propan-1-amine;3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(4-methylphenyl)phenyl]phenoxy]propan-1-amine;2-[3-[3-[3-[3,5-bis[3-(diaminomethylideneamino)propoxy]phenyl]phenyl]-5-[3-(diaminomethylideneamino)propoxy]phenoxy]propyl]guanidine?
3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(1H-indol-2-yl)phenyl]phenoxy]propan-1-amine;3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(4-methylphenyl)phenyl]phenoxy]propan-1-amine;2-[3-[3-[3-[3,5-bis[3-(diaminomethylideneamino)propoxy]phenyl]phenyl]-5-[3-(diaminomethylideneamino)propoxy]phenoxy]propyl]guanidine has a molecular weight of 1941.49 g/mol, XLogP of 13.18, 60 rotatable bonds, 17 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(1H-indol-2-yl)phenyl]phenoxy]propan-1-amine;3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(4-methylphenyl)phenyl]phenoxy]propan-1-amine;2-[3-[3-[3-[3,5-bis[3-(diaminomethylideneamino)propoxy]phenyl]phenyl]-5-[3-(diaminomethylideneamino)propoxy]phenoxy]propyl]guanidine is sourced from PubChem (CID 158463116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).