N-[(E)-1H-indol-3-ylmethylideneamino]-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine

C18H13N7 — CID 135399679

IUPACN-[(E)-1H-indol-3-ylmethylideneamino]-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine
SMILESC(=N/Nc1ncnc2nn3ccccc3c12)\c1c[nH]c2ccccc12
InChIInChI=1S/C18H13N7/c1-2-6-14-13(5-1)12(9-19-14)10-22-23-17-16-15-7-3-4-8-25(15)24-18(16)21-11-20-17/h1-11,19H,(H,20,21,23,24)/b22-10+
InChIKeyUIOJAFHWFVXULQ-LSHDLFTRSA-N
MW327.35 g/mol
LogP3.20
Rot. Bonds3

About N-[(E)-1H-indol-3-ylmethylideneamino]-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine

N-[(E)-1H-indol-3-ylmethylideneamino]-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine (PubChem CID 135399679) has the molecular formula C18H13N7 and a molecular weight of 327.35 g/mol. Its IUPAC name is N-[(E)-1H-indol-3-ylmethylideneamino]-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine.

Molecular Properties

Compound NameN-[(E)-1H-indol-3-ylmethylideneamino]-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine
PubChem CID135399679
Molecular FormulaC18H13N7
Molecular Weight327.35 g/mol
Exact Mass327.12
IUPAC NameN-[(E)-1H-indol-3-ylmethylideneamino]-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine
SMILESC(=N/Nc1ncnc2nn3ccccc3c12)\c1c[nH]c2ccccc12
InChIInChI=1S/C18H13N7/c1-2-6-14-13(5-1)12(9-19-14)10-22-23-17-16-15-7-3-4-8-25(15)24-18(16)21-11-20-17/h1-11,19H,(H,20,21,23,24)/b22-10+
InChIKeyUIOJAFHWFVXULQ-LSHDLFTRSA-N
XLogP3.20
TPSA83.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_thiophene_A(11)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1H-indol-3-ylmethylideneamino]-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine?
The IUPAC name of N-[(E)-1H-indol-3-ylmethylideneamino]-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine (CID 135399679) is N-[(E)-1H-indol-3-ylmethylideneamino]-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine.
What is the SMILES notation for N-[(E)-1H-indol-3-ylmethylideneamino]-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine?
The canonical SMILES for N-[(E)-1H-indol-3-ylmethylideneamino]-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine is C(=N/Nc1ncnc2nn3ccccc3c12)\c1c[nH]c2ccccc12.
What is the InChIKey of N-[(E)-1H-indol-3-ylmethylideneamino]-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine?
The InChIKey is UIOJAFHWFVXULQ-LSHDLFTRSA-N. The full InChI is InChI=1S/C18H13N7/c1-2-6-14-13(5-1)12(9-19-14)10-22-23-17-16-15-7-3-4-8-25(15)24-18(16)21-11-20-17/h1-11,19H,(H,20,21,23,24)/b22-10+.
What are the key properties of N-[(E)-1H-indol-3-ylmethylideneamino]-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine?
N-[(E)-1H-indol-3-ylmethylideneamino]-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine has a molecular weight of 327.35 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1H-indol-3-ylmethylideneamino]-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-amine is sourced from PubChem (CID 135399679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).