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

C24H20N4O3 — CID 146271378

IUPACN-[2-[[3-(3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Nc1ccc2c(C(=O)c3cccc(OC)c3)c[nH]c2n1
InChIInChI=1S/C24H20N4O3/c1-3-22(29)27-20-10-5-4-9-19(20)26-21-12-11-17-18(14-25-24(17)28-21)23(30)15-7-6-8-16(13-15)31-2/h3-14H,1H2,2H3,(H,27,29)(H2,25,26,28)
InChIKeyFHMFCLKWKLVDOZ-UHFFFAOYSA-N
MW412.45 g/mol
LogP4.67
Rot. Bonds7

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

N-[2-[[3-(3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]prop-2-enamide (PubChem CID 146271378) has the molecular formula C24H20N4O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is N-[2-[[3-(3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[3-(3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]prop-2-enamide
PubChem CID146271378
Molecular FormulaC24H20N4O3
Molecular Weight412.45 g/mol
Exact Mass412.15
IUPAC NameN-[2-[[3-(3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Nc1ccc2c(C(=O)c3cccc(OC)c3)c[nH]c2n1
InChIInChI=1S/C24H20N4O3/c1-3-22(29)27-20-10-5-4-9-19(20)26-21-12-11-17-18(14-25-24(17)28-21)23(30)15-7-6-8-16(13-15)31-2/h3-14H,1H2,2H3,(H,27,29)(H2,25,26,28)
InChIKeyFHMFCLKWKLVDOZ-UHFFFAOYSA-N
XLogP4.67
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.67
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-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[[3-(3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]prop-2-enamide (CID 146271378) is N-[2-[[3-(3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[3-(3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[3-(3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1Nc1ccc2c(C(=O)c3cccc(OC)c3)c[nH]c2n1.
What is the InChIKey of N-[2-[[3-(3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]prop-2-enamide?
The InChIKey is FHMFCLKWKLVDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3/c1-3-22(29)27-20-10-5-4-9-19(20)26-21-12-11-17-18(14-25-24(17)28-21)23(30)15-7-6-8-16(13-15)31-2/h3-14H,1H2,2H3,(H,27,29)(H2,25,26,28).
What are the key properties of N-[2-[[3-(3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]prop-2-enamide?
N-[2-[[3-(3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]prop-2-enamide has a molecular weight of 412.45 g/mol, XLogP of 4.67, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-(3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 146271378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).