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

C26H24N4O4 — CID 146271377

IUPACN-[2-[[3-(3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(C)c1Nc1ccc2c(C(=O)c3cc(OC)cc(OC)c3)c[nH]c2n1
InChIInChI=1S/C26H24N4O4/c1-5-23(31)28-21-8-6-7-15(2)24(21)29-22-10-9-19-20(14-27-26(19)30-22)25(32)16-11-17(33-3)13-18(12-16)34-4/h5-14H,1H2,2-4H3,(H,28,31)(H2,27,29,30)
InChIKeyJDLIVVHDSGFJIL-UHFFFAOYSA-N
MW456.50 g/mol
LogP4.99
Rot. Bonds8

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

N-[2-[[3-(3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-methylphenyl]prop-2-enamide (PubChem CID 146271377) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is N-[2-[[3-(3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-methylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[3-(3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-methylphenyl]prop-2-enamide
PubChem CID146271377
Molecular FormulaC26H24N4O4
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC NameN-[2-[[3-(3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(C)c1Nc1ccc2c(C(=O)c3cc(OC)cc(OC)c3)c[nH]c2n1
InChIInChI=1S/C26H24N4O4/c1-5-23(31)28-21-8-6-7-15(2)24(21)29-22-10-9-19-20(14-27-26(19)30-22)25(32)16-11-17(33-3)13-18(12-16)34-4/h5-14H,1H2,2-4H3,(H,28,31)(H2,27,29,30)
InChIKeyJDLIVVHDSGFJIL-UHFFFAOYSA-N
XLogP4.99
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-dimethoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-methylphenyl]prop-2-enamide?
The IUPAC name of N-[2-[[3-(3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-methylphenyl]prop-2-enamide (CID 146271377) is N-[2-[[3-(3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-methylphenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[3-(3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-methylphenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[3-(3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(C)c1Nc1ccc2c(C(=O)c3cc(OC)cc(OC)c3)c[nH]c2n1.
What is the InChIKey of N-[2-[[3-(3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-methylphenyl]prop-2-enamide?
The InChIKey is JDLIVVHDSGFJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4/c1-5-23(31)28-21-8-6-7-15(2)24(21)29-22-10-9-19-20(14-27-26(19)30-22)25(32)16-11-17(33-3)13-18(12-16)34-4/h5-14H,1H2,2-4H3,(H,28,31)(H2,27,29,30).
What are the key properties of N-[2-[[3-(3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-methylphenyl]prop-2-enamide?
N-[2-[[3-(3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-methylphenyl]prop-2-enamide has a molecular weight of 456.50 g/mol, XLogP of 4.99, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-(3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-methylphenyl]prop-2-enamide is sourced from PubChem (CID 146271377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).