(3Z)-3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one

C24H25N3O2 — CID 52949935

IUPAC(3Z)-3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one
SMILESCc1cc(/C=C2\C(=O)Nc3ncccc32)c2ccccc(OCCCN(C)C)c1-2
InChIInChI=1S/C24H25N3O2/c1-16-14-17(15-20-19-9-6-11-25-23(19)26-24(20)28)18-8-4-5-10-21(22(16)18)29-13-7-12-27(2)3/h4-6,8-11,14-15H,7,12-13H2,1-3H3,(H,25,26,28)/b20-15-
InChIKeyBOGKUOUVWUICFV-HKWRFOASSA-N
MW387.48 g/mol
LogP4.32
Rot. Bonds6

About (3Z)-3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one

(3Z)-3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one (PubChem CID 52949935) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is (3Z)-3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name(3Z)-3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one
PubChem CID52949935
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC Name(3Z)-3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one
SMILESCc1cc(/C=C2\C(=O)Nc3ncccc32)c2ccccc(OCCCN(C)C)c1-2
InChIInChI=1S/C24H25N3O2/c1-16-14-17(15-20-19-9-6-11-25-23(19)26-24(20)28)18-8-4-5-10-21(22(16)18)29-13-7-12-27(2)3/h4-6,8-11,14-15H,7,12-13H2,1-3H3,(H,25,26,28)/b20-15-
InChIKeyBOGKUOUVWUICFV-HKWRFOASSA-N
XLogP4.32
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one?
The IUPAC name of (3Z)-3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one (CID 52949935) is (3Z)-3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one.
What is the SMILES notation for (3Z)-3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one?
The canonical SMILES for (3Z)-3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one is Cc1cc(/C=C2\C(=O)Nc3ncccc32)c2ccccc(OCCCN(C)C)c1-2.
What is the InChIKey of (3Z)-3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one?
The InChIKey is BOGKUOUVWUICFV-HKWRFOASSA-N. The full InChI is InChI=1S/C24H25N3O2/c1-16-14-17(15-20-19-9-6-11-25-23(19)26-24(20)28)18-8-4-5-10-21(22(16)18)29-13-7-12-27(2)3/h4-6,8-11,14-15H,7,12-13H2,1-3H3,(H,25,26,28)/b20-15-.
What are the key properties of (3Z)-3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one?
(3Z)-3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one has a molecular weight of 387.48 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[4-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 52949935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).