[(4aS,9aS)-4a,9-dimethyl-3-[(E)-2-phenylethenyl]-4,9a-dihydropyridazino[3,4-b]indol-1-yl]-phenylmethanone

C27H25N3O — CID 135066569

IUPAC[(4aS,9aS)-4a,9-dimethyl-3-[(E)-2-phenylethenyl]-4,9a-dihydropyridazino[3,4-b]indol-1-yl]-phenylmethanone
SMILESCN1c2ccccc2[C@]2(C)CC(/C=C/c3ccccc3)=NN(C(=O)c3ccccc3)[C@H]12
InChIInChI=1S/C27H25N3O/c1-27-19-22(18-17-20-11-5-3-6-12-20)28-30(25(31)21-13-7-4-8-14-21)26(27)29(2)24-16-10-9-15-23(24)27/h3-18,26H,19H2,1-2H3/b18-17+/t26-,27-/m0/s1
InChIKeyHSCOXGLFOBOBRJ-OMEUSSCHSA-N
MW407.52 g/mol
LogP5.34
Rot. Bonds3

About [(4aS,9aS)-4a,9-dimethyl-3-[(E)-2-phenylethenyl]-4,9a-dihydropyridazino[3,4-b]indol-1-yl]-phenylmethanone

[(4aS,9aS)-4a,9-dimethyl-3-[(E)-2-phenylethenyl]-4,9a-dihydropyridazino[3,4-b]indol-1-yl]-phenylmethanone (PubChem CID 135066569) has the molecular formula C27H25N3O and a molecular weight of 407.52 g/mol. Its IUPAC name is [(4aS,9aS)-4a,9-dimethyl-3-[(E)-2-phenylethenyl]-4,9a-dihydropyridazino[3,4-b]indol-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(4aS,9aS)-4a,9-dimethyl-3-[(E)-2-phenylethenyl]-4,9a-dihydropyridazino[3,4-b]indol-1-yl]-phenylmethanone
PubChem CID135066569
Molecular FormulaC27H25N3O
Molecular Weight407.52 g/mol
Exact Mass407.20
IUPAC Name[(4aS,9aS)-4a,9-dimethyl-3-[(E)-2-phenylethenyl]-4,9a-dihydropyridazino[3,4-b]indol-1-yl]-phenylmethanone
SMILESCN1c2ccccc2[C@]2(C)CC(/C=C/c3ccccc3)=NN(C(=O)c3ccccc3)[C@H]12
InChIInChI=1S/C27H25N3O/c1-27-19-22(18-17-20-11-5-3-6-12-20)28-30(25(31)21-13-7-4-8-14-21)26(27)29(2)24-16-10-9-15-23(24)27/h3-18,26H,19H2,1-2H3/b18-17+/t26-,27-/m0/s1
InChIKeyHSCOXGLFOBOBRJ-OMEUSSCHSA-N
XLogP5.34
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.52
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(4aR,9aR)-4a,9-dimethyl-3-phenyl-4,9a-dihydropyridazino[3,4-b]indol-1-yl]-phenylmethanone
CID 132990323
[(3aS,8bS)-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-phenylmethanone
CID 22215715
3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
CID 13000841
(E)-4-[(3aR,8bS)-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-2-methylbut-2-enal
CID 101173198
1-(4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-imidazol-1-ylethanone
CID 127038579
(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-phenylmethanone
CID 71830919
[(5R)-5-hydroxy-5-methyl-3-phenyl-4H-pyrazol-1-yl]-phenylmethanone
CID 51426988
4-benzoyl-1-methyl-3H-quinoxalin-2-one
CID 110669540
acetic acid;stilbene
CID 172803728
(E)-1-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-3-phenylprop-2-en-1-one
CID 97416089
(3aR,8bS)-3,4-dimethyl-8b-prop-2-enyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
CID 11470216
4-(1,3,3-trimethyl-2H-indol-2-yl)butanamide
CID 15532333

Frequently Asked Questions

What is the IUPAC name of [(4aS,9aS)-4a,9-dimethyl-3-[(E)-2-phenylethenyl]-4,9a-dihydropyridazino[3,4-b]indol-1-yl]-phenylmethanone?
The IUPAC name of [(4aS,9aS)-4a,9-dimethyl-3-[(E)-2-phenylethenyl]-4,9a-dihydropyridazino[3,4-b]indol-1-yl]-phenylmethanone (CID 135066569) is [(4aS,9aS)-4a,9-dimethyl-3-[(E)-2-phenylethenyl]-4,9a-dihydropyridazino[3,4-b]indol-1-yl]-phenylmethanone.
What is the SMILES notation for [(4aS,9aS)-4a,9-dimethyl-3-[(E)-2-phenylethenyl]-4,9a-dihydropyridazino[3,4-b]indol-1-yl]-phenylmethanone?
The canonical SMILES for [(4aS,9aS)-4a,9-dimethyl-3-[(E)-2-phenylethenyl]-4,9a-dihydropyridazino[3,4-b]indol-1-yl]-phenylmethanone is CN1c2ccccc2[C@]2(C)CC(/C=C/c3ccccc3)=NN(C(=O)c3ccccc3)[C@H]12.
What is the InChIKey of [(4aS,9aS)-4a,9-dimethyl-3-[(E)-2-phenylethenyl]-4,9a-dihydropyridazino[3,4-b]indol-1-yl]-phenylmethanone?
The InChIKey is HSCOXGLFOBOBRJ-OMEUSSCHSA-N. The full InChI is InChI=1S/C27H25N3O/c1-27-19-22(18-17-20-11-5-3-6-12-20)28-30(25(31)21-13-7-4-8-14-21)26(27)29(2)24-16-10-9-15-23(24)27/h3-18,26H,19H2,1-2H3/b18-17+/t26-,27-/m0/s1.
What are the key properties of [(4aS,9aS)-4a,9-dimethyl-3-[(E)-2-phenylethenyl]-4,9a-dihydropyridazino[3,4-b]indol-1-yl]-phenylmethanone?
[(4aS,9aS)-4a,9-dimethyl-3-[(E)-2-phenylethenyl]-4,9a-dihydropyridazino[3,4-b]indol-1-yl]-phenylmethanone has a molecular weight of 407.52 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,9aS)-4a,9-dimethyl-3-[(E)-2-phenylethenyl]-4,9a-dihydropyridazino[3,4-b]indol-1-yl]-phenylmethanone is sourced from PubChem (CID 135066569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).