4-phenyl-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydropyridazino[4,5-b]indol-1-one

C16H21N3O — CID 73198397

IUPAC4-phenyl-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydropyridazino[4,5-b]indol-1-one
SMILESO=C1NNC(c2ccccc2)C2NC3CCCCC3C12
InChIInChI=1S/C16H21N3O/c20-16-13-11-8-4-5-9-12(11)17-15(13)14(18-19-16)10-6-2-1-3-7-10/h1-3,6-7,11-15,17-18H,4-5,8-9H2,(H,19,20)
InChIKeyAHRYZSRKADMFKM-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.51
Rot. Bonds1

About 4-phenyl-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydropyridazino[4,5-b]indol-1-one

4-phenyl-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydropyridazino[4,5-b]indol-1-one (PubChem CID 73198397) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-phenyl-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydropyridazino[4,5-b]indol-1-one.

Molecular Properties

Compound Name4-phenyl-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydropyridazino[4,5-b]indol-1-one
PubChem CID73198397
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name4-phenyl-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydropyridazino[4,5-b]indol-1-one
SMILESO=C1NNC(c2ccccc2)C2NC3CCCCC3C12
InChIInChI=1S/C16H21N3O/c20-16-13-11-8-4-5-9-12(11)17-15(13)14(18-19-16)10-6-2-1-3-7-10/h1-3,6-7,11-15,17-18H,4-5,8-9H2,(H,19,20)
InChIKeyAHRYZSRKADMFKM-UHFFFAOYSA-N
XLogP1.51
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydropyridazino[4,5-b]indol-1-one?
The IUPAC name of 4-phenyl-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydropyridazino[4,5-b]indol-1-one (CID 73198397) is 4-phenyl-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydropyridazino[4,5-b]indol-1-one.
What is the SMILES notation for 4-phenyl-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydropyridazino[4,5-b]indol-1-one?
The canonical SMILES for 4-phenyl-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydropyridazino[4,5-b]indol-1-one is O=C1NNC(c2ccccc2)C2NC3CCCCC3C12.
What is the InChIKey of 4-phenyl-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydropyridazino[4,5-b]indol-1-one?
The InChIKey is AHRYZSRKADMFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c20-16-13-11-8-4-5-9-12(11)17-15(13)14(18-19-16)10-6-2-1-3-7-10/h1-3,6-7,11-15,17-18H,4-5,8-9H2,(H,19,20).
What are the key properties of 4-phenyl-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydropyridazino[4,5-b]indol-1-one?
4-phenyl-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydropyridazino[4,5-b]indol-1-one has a molecular weight of 271.36 g/mol, XLogP of 1.51, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydropyridazino[4,5-b]indol-1-one is sourced from PubChem (CID 73198397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).