tert-butyl 1-[4-(dimethylamino)phenyl]-3-[[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]carbamoyl]pyrido[3,4-b]indole-9-carboxylate

C33H32N6O5 — CID 78427312

IUPACtert-butyl 1-[4-(dimethylamino)phenyl]-3-[[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]carbamoyl]pyrido[3,4-b]indole-9-carboxylate
SMILESCN(C)c1ccc(-c2nc(C(=O)N/N=C/c3ccc(C(=O)NO)cc3)cc3c4ccccc4n(C(=O)OC(C)(C)C)c23)cc1
InChIInChI=1S/C33H32N6O5/c1-33(2,3)44-32(42)39-27-9-7-6-8-24(27)25-18-26(35-28(29(25)39)21-14-16-23(17-15-21)38(4)5)31(41)36-34-19-20-10-12-22(13-11-20)30(40)37-43/h6-19,43H,1-5H3,(H,36,41)(H,37,40)/b34-19+
InChIKeyDNVNIXYMYVPSDR-ALQBTCKLSA-N
MW592.66 g/mol
LogP5.59
Rot. Bonds6

About tert-butyl 1-[4-(dimethylamino)phenyl]-3-[[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]carbamoyl]pyrido[3,4-b]indole-9-carboxylate

tert-butyl 1-[4-(dimethylamino)phenyl]-3-[[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]carbamoyl]pyrido[3,4-b]indole-9-carboxylate (PubChem CID 78427312) has the molecular formula C33H32N6O5 and a molecular weight of 592.66 g/mol. Its IUPAC name is tert-butyl 1-[4-(dimethylamino)phenyl]-3-[[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]carbamoyl]pyrido[3,4-b]indole-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[4-(dimethylamino)phenyl]-3-[[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]carbamoyl]pyrido[3,4-b]indole-9-carboxylate
PubChem CID78427312
Molecular FormulaC33H32N6O5
Molecular Weight592.66 g/mol
Exact Mass592.24
IUPAC Nametert-butyl 1-[4-(dimethylamino)phenyl]-3-[[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]carbamoyl]pyrido[3,4-b]indole-9-carboxylate
SMILESCN(C)c1ccc(-c2nc(C(=O)N/N=C/c3ccc(C(=O)NO)cc3)cc3c4ccccc4n(C(=O)OC(C)(C)C)c23)cc1
InChIInChI=1S/C33H32N6O5/c1-33(2,3)44-32(42)39-27-9-7-6-8-24(27)25-18-26(35-28(29(25)39)21-14-16-23(17-15-21)38(4)5)31(41)36-34-19-20-10-12-22(13-11-20)30(40)37-43/h6-19,43H,1-5H3,(H,36,41)(H,37,40)/b34-19+
InChIKeyDNVNIXYMYVPSDR-ALQBTCKLSA-N
XLogP5.59
TPSA138.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.66
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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 tert-butyl 1-[4-(dimethylamino)phenyl]-3-[[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]carbamoyl]pyrido[3,4-b]indole-9-carboxylate?
The IUPAC name of tert-butyl 1-[4-(dimethylamino)phenyl]-3-[[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]carbamoyl]pyrido[3,4-b]indole-9-carboxylate (CID 78427312) is tert-butyl 1-[4-(dimethylamino)phenyl]-3-[[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]carbamoyl]pyrido[3,4-b]indole-9-carboxylate.
What is the SMILES notation for tert-butyl 1-[4-(dimethylamino)phenyl]-3-[[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]carbamoyl]pyrido[3,4-b]indole-9-carboxylate?
The canonical SMILES for tert-butyl 1-[4-(dimethylamino)phenyl]-3-[[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]carbamoyl]pyrido[3,4-b]indole-9-carboxylate is CN(C)c1ccc(-c2nc(C(=O)N/N=C/c3ccc(C(=O)NO)cc3)cc3c4ccccc4n(C(=O)OC(C)(C)C)c23)cc1.
What is the InChIKey of tert-butyl 1-[4-(dimethylamino)phenyl]-3-[[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]carbamoyl]pyrido[3,4-b]indole-9-carboxylate?
The InChIKey is DNVNIXYMYVPSDR-ALQBTCKLSA-N. The full InChI is InChI=1S/C33H32N6O5/c1-33(2,3)44-32(42)39-27-9-7-6-8-24(27)25-18-26(35-28(29(25)39)21-14-16-23(17-15-21)38(4)5)31(41)36-34-19-20-10-12-22(13-11-20)30(40)37-43/h6-19,43H,1-5H3,(H,36,41)(H,37,40)/b34-19+.
What are the key properties of tert-butyl 1-[4-(dimethylamino)phenyl]-3-[[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]carbamoyl]pyrido[3,4-b]indole-9-carboxylate?
tert-butyl 1-[4-(dimethylamino)phenyl]-3-[[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]carbamoyl]pyrido[3,4-b]indole-9-carboxylate has a molecular weight of 592.66 g/mol, XLogP of 5.59, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[4-(dimethylamino)phenyl]-3-[[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]carbamoyl]pyrido[3,4-b]indole-9-carboxylate is sourced from PubChem (CID 78427312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).