N-[4-[7-(diethylamino)-3-phenylbenzo[f]indazol-1-yl]phenyl]prop-2-enamide

C30H28N4O — CID 102453447

IUPACN-[4-[7-(diethylamino)-3-phenylbenzo[f]indazol-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-n2nc(-c3ccccc3)c3cc4ccc(N(CC)CC)cc4cc32)cc1
InChIInChI=1S/C30H28N4O/c1-4-29(35)31-24-13-16-25(17-14-24)34-28-20-23-18-26(33(5-2)6-3)15-12-22(23)19-27(28)30(32-34)21-10-8-7-9-11-21/h4,7-20H,1,5-6H2,2-3H3,(H,31,35)
InChIKeyLBJZQJKCAZSOSL-UHFFFAOYSA-N
MW460.58 g/mol
LogP6.82
Rot. Bonds7

About N-[4-[7-(diethylamino)-3-phenylbenzo[f]indazol-1-yl]phenyl]prop-2-enamide

N-[4-[7-(diethylamino)-3-phenylbenzo[f]indazol-1-yl]phenyl]prop-2-enamide (PubChem CID 102453447) has the molecular formula C30H28N4O and a molecular weight of 460.58 g/mol. Its IUPAC name is N-[4-[7-(diethylamino)-3-phenylbenzo[f]indazol-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[7-(diethylamino)-3-phenylbenzo[f]indazol-1-yl]phenyl]prop-2-enamide
PubChem CID102453447
Molecular FormulaC30H28N4O
Molecular Weight460.58 g/mol
Exact Mass460.23
IUPAC NameN-[4-[7-(diethylamino)-3-phenylbenzo[f]indazol-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-n2nc(-c3ccccc3)c3cc4ccc(N(CC)CC)cc4cc32)cc1
InChIInChI=1S/C30H28N4O/c1-4-29(35)31-24-13-16-25(17-14-24)34-28-20-23-18-26(33(5-2)6-3)15-12-22(23)19-27(28)30(32-34)21-10-8-7-9-11-21/h4,7-20H,1,5-6H2,2-3H3,(H,31,35)
InChIKeyLBJZQJKCAZSOSL-UHFFFAOYSA-N
XLogP6.82
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[7-(diethylamino)-3-phenylbenzo[f]indazol-1-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[7-(diethylamino)-3-phenylbenzo[f]indazol-1-yl]phenyl]prop-2-enamide (CID 102453447) is N-[4-[7-(diethylamino)-3-phenylbenzo[f]indazol-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[7-(diethylamino)-3-phenylbenzo[f]indazol-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[7-(diethylamino)-3-phenylbenzo[f]indazol-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(-n2nc(-c3ccccc3)c3cc4ccc(N(CC)CC)cc4cc32)cc1.
What is the InChIKey of N-[4-[7-(diethylamino)-3-phenylbenzo[f]indazol-1-yl]phenyl]prop-2-enamide?
The InChIKey is LBJZQJKCAZSOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O/c1-4-29(35)31-24-13-16-25(17-14-24)34-28-20-23-18-26(33(5-2)6-3)15-12-22(23)19-27(28)30(32-34)21-10-8-7-9-11-21/h4,7-20H,1,5-6H2,2-3H3,(H,31,35).
What are the key properties of N-[4-[7-(diethylamino)-3-phenylbenzo[f]indazol-1-yl]phenyl]prop-2-enamide?
N-[4-[7-(diethylamino)-3-phenylbenzo[f]indazol-1-yl]phenyl]prop-2-enamide has a molecular weight of 460.58 g/mol, XLogP of 6.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-(diethylamino)-3-phenylbenzo[f]indazol-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 102453447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).