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

C27H29N9 — CID 156529044

IUPAC1-[2-[5-[4-(diaminomethylideneamino)phenyl]-1H-indol-3-yl]-3-methylbenzimidazol-5-yl]-1,3,3-trimethylguanidine
SMILES[H]/N=C(\N(C)C)N(C)c1ccc2nc(-c3c[nH]c4ccc(-c5ccc(N=C(N)N)cc5)cc34)n(C)c2c1
InChIInChI=1S/C27H29N9/c1-34(2)27(30)35(3)19-10-12-23-24(14-19)36(4)25(33-23)21-15-31-22-11-7-17(13-20(21)22)16-5-8-18(9-6-16)32-26(28)29/h5-15,30-31H,1-4H3,(H4,28,29,32)/b30-27+
InChIKeyDCWPAYQLNHECCP-KDJFERLWSA-N
MW479.59 g/mol
LogP4.23
Rot. Bonds4

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

1-[2-[5-[4-(diaminomethylideneamino)phenyl]-1H-indol-3-yl]-3-methylbenzimidazol-5-yl]-1,3,3-trimethylguanidine (PubChem CID 156529044) has the molecular formula C27H29N9 and a molecular weight of 479.59 g/mol. Its IUPAC name is 1-[2-[5-[4-(diaminomethylideneamino)phenyl]-1H-indol-3-yl]-3-methylbenzimidazol-5-yl]-1,3,3-trimethylguanidine.

Molecular Properties

Compound Name1-[2-[5-[4-(diaminomethylideneamino)phenyl]-1H-indol-3-yl]-3-methylbenzimidazol-5-yl]-1,3,3-trimethylguanidine
PubChem CID156529044
Molecular FormulaC27H29N9
Molecular Weight479.59 g/mol
Exact Mass479.25
IUPAC Name1-[2-[5-[4-(diaminomethylideneamino)phenyl]-1H-indol-3-yl]-3-methylbenzimidazol-5-yl]-1,3,3-trimethylguanidine
SMILES[H]/N=C(\N(C)C)N(C)c1ccc2nc(-c3c[nH]c4ccc(-c5ccc(N=C(N)N)cc5)cc34)n(C)c2c1
InChIInChI=1S/C27H29N9/c1-34(2)27(30)35(3)19-10-12-23-24(14-19)36(4)25(33-23)21-15-31-22-11-7-17(13-20(21)22)16-5-8-18(9-6-16)32-26(28)29/h5-15,30-31H,1-4H3,(H4,28,29,32)/b30-27+
InChIKeyDCWPAYQLNHECCP-KDJFERLWSA-N
XLogP4.23
TPSA128.34 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.59
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[2-[5-[4-(diaminomethylideneamino)phenyl]-1H-indol-3-yl]-3-methylbenzimidazol-5-yl]-1,3,3-trimethylguanidine?
The IUPAC name of 1-[2-[5-[4-(diaminomethylideneamino)phenyl]-1H-indol-3-yl]-3-methylbenzimidazol-5-yl]-1,3,3-trimethylguanidine (CID 156529044) is 1-[2-[5-[4-(diaminomethylideneamino)phenyl]-1H-indol-3-yl]-3-methylbenzimidazol-5-yl]-1,3,3-trimethylguanidine.
What is the SMILES notation for 1-[2-[5-[4-(diaminomethylideneamino)phenyl]-1H-indol-3-yl]-3-methylbenzimidazol-5-yl]-1,3,3-trimethylguanidine?
The canonical SMILES for 1-[2-[5-[4-(diaminomethylideneamino)phenyl]-1H-indol-3-yl]-3-methylbenzimidazol-5-yl]-1,3,3-trimethylguanidine is [H]/N=C(\N(C)C)N(C)c1ccc2nc(-c3c[nH]c4ccc(-c5ccc(N=C(N)N)cc5)cc34)n(C)c2c1.
What is the InChIKey of 1-[2-[5-[4-(diaminomethylideneamino)phenyl]-1H-indol-3-yl]-3-methylbenzimidazol-5-yl]-1,3,3-trimethylguanidine?
The InChIKey is DCWPAYQLNHECCP-KDJFERLWSA-N. The full InChI is InChI=1S/C27H29N9/c1-34(2)27(30)35(3)19-10-12-23-24(14-19)36(4)25(33-23)21-15-31-22-11-7-17(13-20(21)22)16-5-8-18(9-6-16)32-26(28)29/h5-15,30-31H,1-4H3,(H4,28,29,32)/b30-27+.
What are the key properties of 1-[2-[5-[4-(diaminomethylideneamino)phenyl]-1H-indol-3-yl]-3-methylbenzimidazol-5-yl]-1,3,3-trimethylguanidine?
1-[2-[5-[4-(diaminomethylideneamino)phenyl]-1H-indol-3-yl]-3-methylbenzimidazol-5-yl]-1,3,3-trimethylguanidine has a molecular weight of 479.59 g/mol, XLogP of 4.23, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[4-(diaminomethylideneamino)phenyl]-1H-indol-3-yl]-3-methylbenzimidazol-5-yl]-1,3,3-trimethylguanidine is sourced from PubChem (CID 156529044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).