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

C29H26N4O — CID 69057556

IUPAC3-[3-cyano-4,6-dimethyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]-N-phenylprop-2-enamide
SMILESCc1cc(C)c2c(C#N)c(C=CC(=O)Nc3ccccc3)n([C@H]3CCCc4ccccc43)c2n1
InChIInChI=1S/C29H26N4O/c1-19-17-20(2)31-29-28(19)24(18-30)26(15-16-27(34)32-22-11-4-3-5-12-22)33(29)25-14-8-10-21-9-6-7-13-23(21)25/h3-7,9,11-13,15-17,25H,8,10,14H2,1-2H3,(H,32,34)/t25-/m0/s1
InChIKeyVMMKLEDVWZXJCY-VWLOTQADSA-N
MW446.55 g/mol
LogP6.10
Rot. Bonds4

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

3-[3-cyano-4,6-dimethyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]-N-phenylprop-2-enamide (PubChem CID 69057556) has the molecular formula C29H26N4O and a molecular weight of 446.55 g/mol. Its IUPAC name is 3-[3-cyano-4,6-dimethyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]-N-phenylprop-2-enamide.

Molecular Properties

Compound Name3-[3-cyano-4,6-dimethyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]-N-phenylprop-2-enamide
PubChem CID69057556
Molecular FormulaC29H26N4O
Molecular Weight446.55 g/mol
Exact Mass446.21
IUPAC Name3-[3-cyano-4,6-dimethyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]-N-phenylprop-2-enamide
SMILESCc1cc(C)c2c(C#N)c(C=CC(=O)Nc3ccccc3)n([C@H]3CCCc4ccccc43)c2n1
InChIInChI=1S/C29H26N4O/c1-19-17-20(2)31-29-28(19)24(18-30)26(15-16-27(34)32-22-11-4-3-5-12-22)33(29)25-14-8-10-21-9-6-7-13-23(21)25/h3-7,9,11-13,15-17,25H,8,10,14H2,1-2H3,(H,32,34)/t25-/m0/s1
InChIKeyVMMKLEDVWZXJCY-VWLOTQADSA-N
XLogP6.10
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 56.10
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 3-[3-cyano-4,6-dimethyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]-N-phenylprop-2-enamide?
The IUPAC name of 3-[3-cyano-4,6-dimethyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]-N-phenylprop-2-enamide (CID 69057556) is 3-[3-cyano-4,6-dimethyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]-N-phenylprop-2-enamide.
What is the SMILES notation for 3-[3-cyano-4,6-dimethyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]-N-phenylprop-2-enamide?
The canonical SMILES for 3-[3-cyano-4,6-dimethyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]-N-phenylprop-2-enamide is Cc1cc(C)c2c(C#N)c(C=CC(=O)Nc3ccccc3)n([C@H]3CCCc4ccccc43)c2n1.
What is the InChIKey of 3-[3-cyano-4,6-dimethyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]-N-phenylprop-2-enamide?
The InChIKey is VMMKLEDVWZXJCY-VWLOTQADSA-N. The full InChI is InChI=1S/C29H26N4O/c1-19-17-20(2)31-29-28(19)24(18-30)26(15-16-27(34)32-22-11-4-3-5-12-22)33(29)25-14-8-10-21-9-6-7-13-23(21)25/h3-7,9,11-13,15-17,25H,8,10,14H2,1-2H3,(H,32,34)/t25-/m0/s1.
What are the key properties of 3-[3-cyano-4,6-dimethyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]-N-phenylprop-2-enamide?
3-[3-cyano-4,6-dimethyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]-N-phenylprop-2-enamide has a molecular weight of 446.55 g/mol, XLogP of 6.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-cyano-4,6-dimethyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]-N-phenylprop-2-enamide is sourced from PubChem (CID 69057556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).