2-chloro-5-[[(E)-3-[4-[3-(dimethylamino)propoxy]phenyl]prop-2-enoyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide

C28H28ClN5O3 — CID 24811244

IUPAC2-chloro-5-[[(E)-3-[4-[3-(dimethylamino)propoxy]phenyl]prop-2-enoyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
SMILESCN(C)CCCOc1ccc(/C=C/C(=O)Nc2ccc(Cl)c(C(=O)Nc3cnc4[nH]ccc4c3)c2)cc1
InChIInChI=1S/C28H28ClN5O3/c1-34(2)14-3-15-37-23-8-4-19(5-9-23)6-11-26(35)32-21-7-10-25(29)24(17-21)28(36)33-22-16-20-12-13-30-27(20)31-18-22/h4-13,16-18H,3,14-15H2,1-2H3,(H,30,31)(H,32,35)(H,33,36)/b11-6+
InChIKeyMLUDUVXMWLRHTH-IZZDOVSWSA-N
MW518.02 g/mol
LogP5.45
Rot. Bonds10

About 2-chloro-5-[[(E)-3-[4-[3-(dimethylamino)propoxy]phenyl]prop-2-enoyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide

2-chloro-5-[[(E)-3-[4-[3-(dimethylamino)propoxy]phenyl]prop-2-enoyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide (PubChem CID 24811244) has the molecular formula C28H28ClN5O3 and a molecular weight of 518.02 g/mol. Its IUPAC name is 2-chloro-5-[[(E)-3-[4-[3-(dimethylamino)propoxy]phenyl]prop-2-enoyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide.

Molecular Properties

Compound Name2-chloro-5-[[(E)-3-[4-[3-(dimethylamino)propoxy]phenyl]prop-2-enoyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
PubChem CID24811244
Molecular FormulaC28H28ClN5O3
Molecular Weight518.02 g/mol
Exact Mass517.19
IUPAC Name2-chloro-5-[[(E)-3-[4-[3-(dimethylamino)propoxy]phenyl]prop-2-enoyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
SMILESCN(C)CCCOc1ccc(/C=C/C(=O)Nc2ccc(Cl)c(C(=O)Nc3cnc4[nH]ccc4c3)c2)cc1
InChIInChI=1S/C28H28ClN5O3/c1-34(2)14-3-15-37-23-8-4-19(5-9-23)6-11-26(35)32-21-7-10-25(29)24(17-21)28(36)33-22-16-20-12-13-30-27(20)31-18-22/h4-13,16-18H,3,14-15H2,1-2H3,(H,30,31)(H,32,35)(H,33,36)/b11-6+
InChIKeyMLUDUVXMWLRHTH-IZZDOVSWSA-N
XLogP5.45
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.02
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-fluoro-5-[3-(2-methoxyphenyl)prop-2-enoylamino]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 67007164
(E)-N-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 5404828
2-chloro-5-[[(E)-3-[4-(5-phenylpentoxy)phenyl]prop-2-enoyl]amino]benzoic acid
CID 10298471
2-chloro-N-cyclohexyl-5-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzamide
CID 17227189
2-chloro-5-[[(E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enoyl]amino]-N-methylbenzamide
CID 55836267
3-(4-fluorophenyl)-N-(4-propoxyphenyl)prop-2-enamide
CID 4943064
(E)-3-(4-chlorophenyl)-N-(4-propoxyphenyl)prop-2-enamide
CID 17195487
N-(4-fluorophenyl)-3-(4-propoxyphenyl)prop-2-enamide
CID 2791684
methyl 2-chloro-5-[[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 38238010
1-[4-[3-(dimethylamino)propoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68554617
3-(3,4-dichlorophenyl)-N-[3-[3-[di(propan-2-yl)amino]propoxy]-4-methoxyphenyl]prop-2-enamide
CID 139919476
3-chloro-N-[4-[3-(dimethylamino)propoxy]phenyl]-4-methylbenzamide
CID 86898203

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[(E)-3-[4-[3-(dimethylamino)propoxy]phenyl]prop-2-enoyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide?
The IUPAC name of 2-chloro-5-[[(E)-3-[4-[3-(dimethylamino)propoxy]phenyl]prop-2-enoyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide (CID 24811244) is 2-chloro-5-[[(E)-3-[4-[3-(dimethylamino)propoxy]phenyl]prop-2-enoyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide.
What is the SMILES notation for 2-chloro-5-[[(E)-3-[4-[3-(dimethylamino)propoxy]phenyl]prop-2-enoyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide?
The canonical SMILES for 2-chloro-5-[[(E)-3-[4-[3-(dimethylamino)propoxy]phenyl]prop-2-enoyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide is CN(C)CCCOc1ccc(/C=C/C(=O)Nc2ccc(Cl)c(C(=O)Nc3cnc4[nH]ccc4c3)c2)cc1.
What is the InChIKey of 2-chloro-5-[[(E)-3-[4-[3-(dimethylamino)propoxy]phenyl]prop-2-enoyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide?
The InChIKey is MLUDUVXMWLRHTH-IZZDOVSWSA-N. The full InChI is InChI=1S/C28H28ClN5O3/c1-34(2)14-3-15-37-23-8-4-19(5-9-23)6-11-26(35)32-21-7-10-25(29)24(17-21)28(36)33-22-16-20-12-13-30-27(20)31-18-22/h4-13,16-18H,3,14-15H2,1-2H3,(H,30,31)(H,32,35)(H,33,36)/b11-6+.
What are the key properties of 2-chloro-5-[[(E)-3-[4-[3-(dimethylamino)propoxy]phenyl]prop-2-enoyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide?
2-chloro-5-[[(E)-3-[4-[3-(dimethylamino)propoxy]phenyl]prop-2-enoyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide has a molecular weight of 518.02 g/mol, XLogP of 5.45, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[(E)-3-[4-[3-(dimethylamino)propoxy]phenyl]prop-2-enoyl]amino]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide is sourced from PubChem (CID 24811244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).