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

C26H21Cl2N3O4 — CID 161099156

IUPACN-[2-[[1-(2,6-dichloro-3,5-dimethoxybenzoyl)pyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Cc1ccc2c(ccn2C(=O)c2c(Cl)c(OC)cc(OC)c2Cl)n1
InChIInChI=1S/C26H21Cl2N3O4/c1-4-22(32)30-17-8-6-5-7-15(17)13-16-9-10-19-18(29-16)11-12-31(19)26(33)23-24(27)20(34-2)14-21(35-3)25(23)28/h4-12,14H,1,13H2,2-3H3,(H,30,32)
InChIKeyWUXYSUPYAQGJCM-UHFFFAOYSA-N
MW510.38 g/mol
LogP5.76
Rot. Bonds7

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

N-[2-[[1-(2,6-dichloro-3,5-dimethoxybenzoyl)pyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl]prop-2-enamide (PubChem CID 161099156) has the molecular formula C26H21Cl2N3O4 and a molecular weight of 510.38 g/mol. Its IUPAC name is N-[2-[[1-(2,6-dichloro-3,5-dimethoxybenzoyl)pyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[1-(2,6-dichloro-3,5-dimethoxybenzoyl)pyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl]prop-2-enamide
PubChem CID161099156
Molecular FormulaC26H21Cl2N3O4
Molecular Weight510.38 g/mol
Exact Mass509.09
IUPAC NameN-[2-[[1-(2,6-dichloro-3,5-dimethoxybenzoyl)pyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Cc1ccc2c(ccn2C(=O)c2c(Cl)c(OC)cc(OC)c2Cl)n1
InChIInChI=1S/C26H21Cl2N3O4/c1-4-22(32)30-17-8-6-5-7-15(17)13-16-9-10-19-18(29-16)11-12-31(19)26(33)23-24(27)20(34-2)14-21(35-3)25(23)28/h4-12,14H,1,13H2,2-3H3,(H,30,32)
InChIKeyWUXYSUPYAQGJCM-UHFFFAOYSA-N
XLogP5.76
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.38
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[2-[[1-(2,6-dichloro-3,5-dimethoxybenzoyl)pyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-(pyridin-4-ylmethyl)amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide
CID 147085687
N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]oxy]phenyl]prop-2-enamide
CID 90436839
N-[2-[[4-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methyl-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]amino]phenyl]prop-2-enamide
CID 146412368
(E)-N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]but-2-enamide
CID 147139373
N-[6-[[2-amino-4-(4-ethylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-(2,6-dichloro-3,5-dimethoxyphenyl)-N-methylacetamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;2-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[6-[[4-(4-ethylpiperazin-1-yl)-2-nitrophenyl]methyl]pyrimidin-4-yl]-N-methylacetamide;prop-2-enoyl chloride
CID 161368664
2,6-dichloro-3,5-dimethoxy-N-[2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide
CID 134457615
N-[2-[[6-(2-chloro-6-iodo-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-fluorophenyl]prop-2-enamide
CID 152954744
N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-3-methylphenyl]prop-2-enamide
CID 149375146
N-[6-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-3-pyridinyl]prop-2-enamide
CID 86294621
tert-butyl N-[5-[(2,6-dichloro-3,5-dimethoxyanilino)methyl]-2-pyridinyl]-N-[2-(prop-2-enoylamino)phenyl]carbamate
CID 145168761
N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(hydroxymethyl)phenyl]prop-2-enamide
CID 158445055
N-[2-[[1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
CID 86269579

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-(2,6-dichloro-3,5-dimethoxybenzoyl)pyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[[1-(2,6-dichloro-3,5-dimethoxybenzoyl)pyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl]prop-2-enamide (CID 161099156) is N-[2-[[1-(2,6-dichloro-3,5-dimethoxybenzoyl)pyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[1-(2,6-dichloro-3,5-dimethoxybenzoyl)pyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[1-(2,6-dichloro-3,5-dimethoxybenzoyl)pyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1Cc1ccc2c(ccn2C(=O)c2c(Cl)c(OC)cc(OC)c2Cl)n1.
What is the InChIKey of N-[2-[[1-(2,6-dichloro-3,5-dimethoxybenzoyl)pyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl]prop-2-enamide?
The InChIKey is WUXYSUPYAQGJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2N3O4/c1-4-22(32)30-17-8-6-5-7-15(17)13-16-9-10-19-18(29-16)11-12-31(19)26(33)23-24(27)20(34-2)14-21(35-3)25(23)28/h4-12,14H,1,13H2,2-3H3,(H,30,32).
What are the key properties of N-[2-[[1-(2,6-dichloro-3,5-dimethoxybenzoyl)pyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl]prop-2-enamide?
N-[2-[[1-(2,6-dichloro-3,5-dimethoxybenzoyl)pyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl]prop-2-enamide has a molecular weight of 510.38 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-(2,6-dichloro-3,5-dimethoxybenzoyl)pyrrolo[3,2-b]pyridin-5-yl]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 161099156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).