(E)-N-benzyl-3-[3-cyano-4,6-dimethyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]prop-2-enamide

C30H28N4O — CID 69058887

IUPAC(E)-N-benzyl-3-[3-cyano-4,6-dimethyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]prop-2-enamide
SMILESCc1cc(C)c2c(C#N)c(/C=C/C(=O)NCc3ccccc3)n([C@H]3CCCc4ccccc43)c2n1
InChIInChI=1S/C30H28N4O/c1-20-17-21(2)33-30-29(20)25(18-31)27(15-16-28(35)32-19-22-9-4-3-5-10-22)34(30)26-14-8-12-23-11-6-7-13-24(23)26/h3-7,9-11,13,15-17,26H,8,12,14,19H2,1-2H3,(H,32,35)/b16-15+/t26-/m0/s1
InChIKeyDDHZADBCDMVZRK-OXVFXORMSA-N
MW460.58 g/mol
LogP5.78
Rot. Bonds5

About (E)-N-benzyl-3-[3-cyano-4,6-dimethyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]prop-2-enamide

(E)-N-benzyl-3-[3-cyano-4,6-dimethyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]prop-2-enamide (PubChem CID 69058887) has the molecular formula C30H28N4O and a molecular weight of 460.58 g/mol. Its IUPAC name is (E)-N-benzyl-3-[3-cyano-4,6-dimethyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-3-[3-cyano-4,6-dimethyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]prop-2-enamide
PubChem CID69058887
Molecular FormulaC30H28N4O
Molecular Weight460.58 g/mol
Exact Mass460.23
IUPAC Name(E)-N-benzyl-3-[3-cyano-4,6-dimethyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]prop-2-enamide
SMILESCc1cc(C)c2c(C#N)c(/C=C/C(=O)NCc3ccccc3)n([C@H]3CCCc4ccccc43)c2n1
InChIInChI=1S/C30H28N4O/c1-20-17-21(2)33-30-29(20)25(18-31)27(15-16-28(35)32-19-22-9-4-3-5-10-22)34(30)26-14-8-12-23-11-6-7-13-24(23)26/h3-7,9-11,13,15-17,26H,8,12,14,19H2,1-2H3,(H,32,35)/b16-15+/t26-/m0/s1
InChIKeyDDHZADBCDMVZRK-OXVFXORMSA-N
XLogP5.78
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-N-benzyl-3-[3-cyano-4,6-dimethyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-3-[3-cyano-4,6-dimethyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-benzyl-3-[3-cyano-4,6-dimethyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]prop-2-enamide (CID 69058887) is (E)-N-benzyl-3-[3-cyano-4,6-dimethyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-3-[3-cyano-4,6-dimethyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-3-[3-cyano-4,6-dimethyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]prop-2-enamide is Cc1cc(C)c2c(C#N)c(/C=C/C(=O)NCc3ccccc3)n([C@H]3CCCc4ccccc43)c2n1.
What is the InChIKey of (E)-N-benzyl-3-[3-cyano-4,6-dimethyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]prop-2-enamide?
The InChIKey is DDHZADBCDMVZRK-OXVFXORMSA-N. The full InChI is InChI=1S/C30H28N4O/c1-20-17-21(2)33-30-29(20)25(18-31)27(15-16-28(35)32-19-22-9-4-3-5-10-22)34(30)26-14-8-12-23-11-6-7-13-24(23)26/h3-7,9-11,13,15-17,26H,8,12,14,19H2,1-2H3,(H,32,35)/b16-15+/t26-/m0/s1.
What are the key properties of (E)-N-benzyl-3-[3-cyano-4,6-dimethyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]prop-2-enamide?
(E)-N-benzyl-3-[3-cyano-4,6-dimethyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]prop-2-enamide has a molecular weight of 460.58 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-3-[3-cyano-4,6-dimethyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]prop-2-enamide is sourced from PubChem (CID 69058887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).