N-[2-[[3-[(3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]prop-2-enamide

C25H24N4O3 — CID 146271330

IUPACN-[2-[[3-[(3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Nc1ccc2c(Cc3cc(OC)cc(OC)c3)c[nH]c2n1
InChIInChI=1S/C25H24N4O3/c1-4-24(30)28-22-8-6-5-7-21(22)27-23-10-9-20-17(15-26-25(20)29-23)11-16-12-18(31-2)14-19(13-16)32-3/h4-10,12-15H,1,11H2,2-3H3,(H,28,30)(H2,26,27,29)
InChIKeyMAEVFKDDSHTHJT-UHFFFAOYSA-N
MW428.49 g/mol
LogP5.04
Rot. Bonds8

About N-[2-[[3-[(3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]prop-2-enamide

N-[2-[[3-[(3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]prop-2-enamide (PubChem CID 146271330) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is N-[2-[[3-[(3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[3-[(3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]prop-2-enamide
PubChem CID146271330
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC NameN-[2-[[3-[(3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Nc1ccc2c(Cc3cc(OC)cc(OC)c3)c[nH]c2n1
InChIInChI=1S/C25H24N4O3/c1-4-24(30)28-22-8-6-5-7-21(22)27-23-10-9-20-17(15-26-25(20)29-23)11-16-12-18(31-2)14-19(13-16)32-3/h4-10,12-15H,1,11H2,2-3H3,(H,28,30)(H2,26,27,29)
InChIKeyMAEVFKDDSHTHJT-UHFFFAOYSA-N
XLogP5.04
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.49
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 N-[2-[[3-[(3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[[3-[(3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]prop-2-enamide (CID 146271330) is N-[2-[[3-[(3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[3-[(3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[3-[(3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1Nc1ccc2c(Cc3cc(OC)cc(OC)c3)c[nH]c2n1.
What is the InChIKey of N-[2-[[3-[(3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]prop-2-enamide?
The InChIKey is MAEVFKDDSHTHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-4-24(30)28-22-8-6-5-7-21(22)27-23-10-9-20-17(15-26-25(20)29-23)11-16-12-18(31-2)14-19(13-16)32-3/h4-10,12-15H,1,11H2,2-3H3,(H,28,30)(H2,26,27,29).
What are the key properties of N-[2-[[3-[(3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]prop-2-enamide?
N-[2-[[3-[(3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]prop-2-enamide has a molecular weight of 428.49 g/mol, XLogP of 5.04, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-[(3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 146271330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).