(2R)-2-[(E)-3-[4-[[2-methyl-3-(4-methylbenzoyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]prop-2-enoxy]propanoic acid

C29H28N2O4 — CID 59430835

IUPAC(2R)-2-[(E)-3-[4-[[2-methyl-3-(4-methylbenzoyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]prop-2-enoxy]propanoic acid
SMILESCc1ccc(C(=O)c2c(C)n(Cc3ccc(/C=C/CO[C@H](C)C(=O)O)cc3)c3ncccc23)cc1
InChIInChI=1S/C29H28N2O4/c1-19-8-14-24(15-9-19)27(32)26-20(2)31(28-25(26)7-4-16-30-28)18-23-12-10-22(11-13-23)6-5-17-35-21(3)29(33)34/h4-16,21H,17-18H2,1-3H3,(H,33,34)/b6-5+/t21-/m1/s1
InChIKeyUQKWAKIPIQLFQP-YAQIIAKESA-N
MW468.55 g/mol
LogP5.44
Rot. Bonds9

About (2R)-2-[(E)-3-[4-[[2-methyl-3-(4-methylbenzoyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]prop-2-enoxy]propanoic acid

(2R)-2-[(E)-3-[4-[[2-methyl-3-(4-methylbenzoyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]prop-2-enoxy]propanoic acid (PubChem CID 59430835) has the molecular formula C29H28N2O4 and a molecular weight of 468.55 g/mol. Its IUPAC name is (2R)-2-[(E)-3-[4-[[2-methyl-3-(4-methylbenzoyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]prop-2-enoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(E)-3-[4-[[2-methyl-3-(4-methylbenzoyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]prop-2-enoxy]propanoic acid
PubChem CID59430835
Molecular FormulaC29H28N2O4
Molecular Weight468.55 g/mol
Exact Mass468.20
IUPAC Name(2R)-2-[(E)-3-[4-[[2-methyl-3-(4-methylbenzoyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]prop-2-enoxy]propanoic acid
SMILESCc1ccc(C(=O)c2c(C)n(Cc3ccc(/C=C/CO[C@H](C)C(=O)O)cc3)c3ncccc23)cc1
InChIInChI=1S/C29H28N2O4/c1-19-8-14-24(15-9-19)27(32)26-20(2)31(28-25(26)7-4-16-30-28)18-23-12-10-22(11-13-23)6-5-17-35-21(3)29(33)34/h4-16,21H,17-18H2,1-3H3,(H,33,34)/b6-5+/t21-/m1/s1
InChIKeyUQKWAKIPIQLFQP-YAQIIAKESA-N
XLogP5.44
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(E)-3-[4-[[2-methyl-3-(4-methylbenzoyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]prop-2-enoxy]propanoic acid?
The IUPAC name of (2R)-2-[(E)-3-[4-[[2-methyl-3-(4-methylbenzoyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]prop-2-enoxy]propanoic acid (CID 59430835) is (2R)-2-[(E)-3-[4-[[2-methyl-3-(4-methylbenzoyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]prop-2-enoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[(E)-3-[4-[[2-methyl-3-(4-methylbenzoyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]prop-2-enoxy]propanoic acid?
The canonical SMILES for (2R)-2-[(E)-3-[4-[[2-methyl-3-(4-methylbenzoyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]prop-2-enoxy]propanoic acid is Cc1ccc(C(=O)c2c(C)n(Cc3ccc(/C=C/CO[C@H](C)C(=O)O)cc3)c3ncccc23)cc1.
What is the InChIKey of (2R)-2-[(E)-3-[4-[[2-methyl-3-(4-methylbenzoyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]prop-2-enoxy]propanoic acid?
The InChIKey is UQKWAKIPIQLFQP-YAQIIAKESA-N. The full InChI is InChI=1S/C29H28N2O4/c1-19-8-14-24(15-9-19)27(32)26-20(2)31(28-25(26)7-4-16-30-28)18-23-12-10-22(11-13-23)6-5-17-35-21(3)29(33)34/h4-16,21H,17-18H2,1-3H3,(H,33,34)/b6-5+/t21-/m1/s1.
What are the key properties of (2R)-2-[(E)-3-[4-[[2-methyl-3-(4-methylbenzoyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]prop-2-enoxy]propanoic acid?
(2R)-2-[(E)-3-[4-[[2-methyl-3-(4-methylbenzoyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]prop-2-enoxy]propanoic acid has a molecular weight of 468.55 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(E)-3-[4-[[2-methyl-3-(4-methylbenzoyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]prop-2-enoxy]propanoic acid is sourced from PubChem (CID 59430835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).