3-[(Z)-(6-tert-butyl-2,3,4,9-tetrahydrocarbazol-1-ylidene)hydrazinylidene]-1-methylindol-2-one

C25H26N4O — CID 137035026

IUPAC3-[(Z)-(6-tert-butyl-2,3,4,9-tetrahydrocarbazol-1-ylidene)hydrazinylidene]-1-methylindol-2-one
SMILESCN1C(=O)C(=N/N=C2/CCCc3c2[nH]c2ccc(C(C)(C)C)cc32)c2ccccc21
InChIInChI=1S/C25H26N4O/c1-25(2,3)15-12-13-19-18(14-15)16-9-7-10-20(22(16)26-19)27-28-23-17-8-5-6-11-21(17)29(4)24(23)30/h5-6,8,11-14,26H,7,9-10H2,1-4H3/b27-20-,28-23?
InChIKeyXIJYCRLQCSIOTQ-BTUIQCJCSA-N
MW398.51 g/mol
LogP4.97
Rot. Bonds1

About 3-[(Z)-(6-tert-butyl-2,3,4,9-tetrahydrocarbazol-1-ylidene)hydrazinylidene]-1-methylindol-2-one

3-[(Z)-(6-tert-butyl-2,3,4,9-tetrahydrocarbazol-1-ylidene)hydrazinylidene]-1-methylindol-2-one (PubChem CID 137035026) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is 3-[(Z)-(6-tert-butyl-2,3,4,9-tetrahydrocarbazol-1-ylidene)hydrazinylidene]-1-methylindol-2-one.

Molecular Properties

Compound Name3-[(Z)-(6-tert-butyl-2,3,4,9-tetrahydrocarbazol-1-ylidene)hydrazinylidene]-1-methylindol-2-one
PubChem CID137035026
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC Name3-[(Z)-(6-tert-butyl-2,3,4,9-tetrahydrocarbazol-1-ylidene)hydrazinylidene]-1-methylindol-2-one
SMILESCN1C(=O)C(=N/N=C2/CCCc3c2[nH]c2ccc(C(C)(C)C)cc32)c2ccccc21
InChIInChI=1S/C25H26N4O/c1-25(2,3)15-12-13-19-18(14-15)16-9-7-10-20(22(16)26-19)27-28-23-17-8-5-6-11-21(17)29(4)24(23)30/h5-6,8,11-14,26H,7,9-10H2,1-4H3/b27-20-,28-23?
InChIKeyXIJYCRLQCSIOTQ-BTUIQCJCSA-N
XLogP4.97
TPSA60.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_isatin(189)', '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 3-[(Z)-(6-tert-butyl-2,3,4,9-tetrahydrocarbazol-1-ylidene)hydrazinylidene]-1-methylindol-2-one?
The IUPAC name of 3-[(Z)-(6-tert-butyl-2,3,4,9-tetrahydrocarbazol-1-ylidene)hydrazinylidene]-1-methylindol-2-one (CID 137035026) is 3-[(Z)-(6-tert-butyl-2,3,4,9-tetrahydrocarbazol-1-ylidene)hydrazinylidene]-1-methylindol-2-one.
What is the SMILES notation for 3-[(Z)-(6-tert-butyl-2,3,4,9-tetrahydrocarbazol-1-ylidene)hydrazinylidene]-1-methylindol-2-one?
The canonical SMILES for 3-[(Z)-(6-tert-butyl-2,3,4,9-tetrahydrocarbazol-1-ylidene)hydrazinylidene]-1-methylindol-2-one is CN1C(=O)C(=N/N=C2/CCCc3c2[nH]c2ccc(C(C)(C)C)cc32)c2ccccc21.
What is the InChIKey of 3-[(Z)-(6-tert-butyl-2,3,4,9-tetrahydrocarbazol-1-ylidene)hydrazinylidene]-1-methylindol-2-one?
The InChIKey is XIJYCRLQCSIOTQ-BTUIQCJCSA-N. The full InChI is InChI=1S/C25H26N4O/c1-25(2,3)15-12-13-19-18(14-15)16-9-7-10-20(22(16)26-19)27-28-23-17-8-5-6-11-21(17)29(4)24(23)30/h5-6,8,11-14,26H,7,9-10H2,1-4H3/b27-20-,28-23?.
What are the key properties of 3-[(Z)-(6-tert-butyl-2,3,4,9-tetrahydrocarbazol-1-ylidene)hydrazinylidene]-1-methylindol-2-one?
3-[(Z)-(6-tert-butyl-2,3,4,9-tetrahydrocarbazol-1-ylidene)hydrazinylidene]-1-methylindol-2-one has a molecular weight of 398.51 g/mol, XLogP of 4.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-(6-tert-butyl-2,3,4,9-tetrahydrocarbazol-1-ylidene)hydrazinylidene]-1-methylindol-2-one is sourced from PubChem (CID 137035026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).