(E)-3-(1-benzhydryl-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl)prop-2-enoic acid

C26H21N3O2 — CID 23074626

IUPAC(E)-3-(1-benzhydryl-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl)prop-2-enoic acid
SMILESCc1cc(C)c2c(C#N)c(/C=C/C(=O)O)n(C(c3ccccc3)c3ccccc3)c2n1
InChIInChI=1S/C26H21N3O2/c1-17-15-18(2)28-26-24(17)21(16-27)22(13-14-23(30)31)29(26)25(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-15,25H,1-2H3,(H,30,31)/b14-13+
InChIKeyJHCTZCWSFKRZGD-BUHFOSPRSA-N
MW407.47 g/mol
LogP5.26
Rot. Bonds5

About (E)-3-(1-benzhydryl-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl)prop-2-enoic acid

(E)-3-(1-benzhydryl-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl)prop-2-enoic acid (PubChem CID 23074626) has the molecular formula C26H21N3O2 and a molecular weight of 407.47 g/mol. Its IUPAC name is (E)-3-(1-benzhydryl-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1-benzhydryl-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl)prop-2-enoic acid
PubChem CID23074626
Molecular FormulaC26H21N3O2
Molecular Weight407.47 g/mol
Exact Mass407.16
IUPAC Name(E)-3-(1-benzhydryl-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl)prop-2-enoic acid
SMILESCc1cc(C)c2c(C#N)c(/C=C/C(=O)O)n(C(c3ccccc3)c3ccccc3)c2n1
InChIInChI=1S/C26H21N3O2/c1-17-15-18(2)28-26-24(17)21(16-27)22(13-14-23(30)31)29(26)25(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-15,25H,1-2H3,(H,30,31)/b14-13+
InChIKeyJHCTZCWSFKRZGD-BUHFOSPRSA-N
XLogP5.26
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 55.26
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 (E)-3-(1-benzhydryl-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(1-benzhydryl-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl)prop-2-enoic acid (CID 23074626) is (E)-3-(1-benzhydryl-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(1-benzhydryl-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(1-benzhydryl-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl)prop-2-enoic acid is Cc1cc(C)c2c(C#N)c(/C=C/C(=O)O)n(C(c3ccccc3)c3ccccc3)c2n1.
What is the InChIKey of (E)-3-(1-benzhydryl-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl)prop-2-enoic acid?
The InChIKey is JHCTZCWSFKRZGD-BUHFOSPRSA-N. The full InChI is InChI=1S/C26H21N3O2/c1-17-15-18(2)28-26-24(17)21(16-27)22(13-14-23(30)31)29(26)25(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-15,25H,1-2H3,(H,30,31)/b14-13+.
What are the key properties of (E)-3-(1-benzhydryl-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl)prop-2-enoic acid?
(E)-3-(1-benzhydryl-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl)prop-2-enoic acid has a molecular weight of 407.47 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzhydryl-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl)prop-2-enoic acid is sourced from PubChem (CID 23074626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).