1-[4-[3-[5-(diaminomethylideneamino)-3H-indol-2-yl]-1H-indol-5-yl]phenyl]-1,3,3-trimethylguanidine

C27H28N8 — CID 156529616

IUPAC1-[4-[3-[5-(diaminomethylideneamino)-3H-indol-2-yl]-1H-indol-5-yl]phenyl]-1,3,3-trimethylguanidine
SMILES[H]/N=C(\N(C)C)N(C)c1ccc(-c2ccc3[nH]cc(C4=Nc5ccc(N=C(N)N)cc5C4)c3c2)cc1
InChIInChI=1S/C27H28N8/c1-34(2)27(30)35(3)20-8-4-16(5-9-20)17-6-10-24-21(13-17)22(15-31-24)25-14-18-12-19(32-26(28)29)7-11-23(18)33-25/h4-13,15,30-31H,14H2,1-3H3,(H4,28,29,32)/b30-27+
InChIKeyWQTFLHFCVMYSQX-KDJFERLWSA-N
MW464.58 g/mol
LogP4.35
Rot. Bonds4

About 1-[4-[3-[5-(diaminomethylideneamino)-3H-indol-2-yl]-1H-indol-5-yl]phenyl]-1,3,3-trimethylguanidine

1-[4-[3-[5-(diaminomethylideneamino)-3H-indol-2-yl]-1H-indol-5-yl]phenyl]-1,3,3-trimethylguanidine (PubChem CID 156529616) has the molecular formula C27H28N8 and a molecular weight of 464.58 g/mol. Its IUPAC name is 1-[4-[3-[5-(diaminomethylideneamino)-3H-indol-2-yl]-1H-indol-5-yl]phenyl]-1,3,3-trimethylguanidine.

Molecular Properties

Compound Name1-[4-[3-[5-(diaminomethylideneamino)-3H-indol-2-yl]-1H-indol-5-yl]phenyl]-1,3,3-trimethylguanidine
PubChem CID156529616
Molecular FormulaC27H28N8
Molecular Weight464.58 g/mol
Exact Mass464.24
IUPAC Name1-[4-[3-[5-(diaminomethylideneamino)-3H-indol-2-yl]-1H-indol-5-yl]phenyl]-1,3,3-trimethylguanidine
SMILES[H]/N=C(\N(C)C)N(C)c1ccc(-c2ccc3[nH]cc(C4=Nc5ccc(N=C(N)N)cc5C4)c3c2)cc1
InChIInChI=1S/C27H28N8/c1-34(2)27(30)35(3)20-8-4-16(5-9-20)17-6-10-24-21(13-17)22(15-31-24)25-14-18-12-19(32-26(28)29)7-11-23(18)33-25/h4-13,15,30-31H,14H2,1-3H3,(H4,28,29,32)/b30-27+
InChIKeyWQTFLHFCVMYSQX-KDJFERLWSA-N
XLogP4.35
TPSA122.88 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.58
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 1-[4-[3-[5-(diaminomethylideneamino)-3H-indol-2-yl]-1H-indol-5-yl]phenyl]-1,3,3-trimethylguanidine?
The IUPAC name of 1-[4-[3-[5-(diaminomethylideneamino)-3H-indol-2-yl]-1H-indol-5-yl]phenyl]-1,3,3-trimethylguanidine (CID 156529616) is 1-[4-[3-[5-(diaminomethylideneamino)-3H-indol-2-yl]-1H-indol-5-yl]phenyl]-1,3,3-trimethylguanidine.
What is the SMILES notation for 1-[4-[3-[5-(diaminomethylideneamino)-3H-indol-2-yl]-1H-indol-5-yl]phenyl]-1,3,3-trimethylguanidine?
The canonical SMILES for 1-[4-[3-[5-(diaminomethylideneamino)-3H-indol-2-yl]-1H-indol-5-yl]phenyl]-1,3,3-trimethylguanidine is [H]/N=C(\N(C)C)N(C)c1ccc(-c2ccc3[nH]cc(C4=Nc5ccc(N=C(N)N)cc5C4)c3c2)cc1.
What is the InChIKey of 1-[4-[3-[5-(diaminomethylideneamino)-3H-indol-2-yl]-1H-indol-5-yl]phenyl]-1,3,3-trimethylguanidine?
The InChIKey is WQTFLHFCVMYSQX-KDJFERLWSA-N. The full InChI is InChI=1S/C27H28N8/c1-34(2)27(30)35(3)20-8-4-16(5-9-20)17-6-10-24-21(13-17)22(15-31-24)25-14-18-12-19(32-26(28)29)7-11-23(18)33-25/h4-13,15,30-31H,14H2,1-3H3,(H4,28,29,32)/b30-27+.
What are the key properties of 1-[4-[3-[5-(diaminomethylideneamino)-3H-indol-2-yl]-1H-indol-5-yl]phenyl]-1,3,3-trimethylguanidine?
1-[4-[3-[5-(diaminomethylideneamino)-3H-indol-2-yl]-1H-indol-5-yl]phenyl]-1,3,3-trimethylguanidine has a molecular weight of 464.58 g/mol, XLogP of 4.35, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[5-(diaminomethylideneamino)-3H-indol-2-yl]-1H-indol-5-yl]phenyl]-1,3,3-trimethylguanidine is sourced from PubChem (CID 156529616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).