[(Z)-2-hydroxybut-2-enyl] N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate

C28H28N4O5 — CID 145492438

IUPAC[(Z)-2-hydroxybut-2-enyl] N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate
SMILESC/C=C(\O)COC(=O)Nc1ccc(-c2cnc3[nH]cc(-c4ccccc4OC)c3c2)cc1C(=O)N(C)C
InChIInChI=1S/C28H28N4O5/c1-5-19(33)16-37-28(35)31-24-11-10-17(12-22(24)27(34)32(2)3)18-13-21-23(15-30-26(21)29-14-18)20-8-6-7-9-25(20)36-4/h5-15,33H,16H2,1-4H3,(H,29,30)(H,31,35)/b19-5-
InChIKeyKZVZRMKHEPAJTA-IPKBDRFQSA-N
MW500.56 g/mol
LogP5.62
Rot. Bonds7

About [(Z)-2-hydroxybut-2-enyl] N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate

[(Z)-2-hydroxybut-2-enyl] N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate (PubChem CID 145492438) has the molecular formula C28H28N4O5 and a molecular weight of 500.56 g/mol. Its IUPAC name is [(Z)-2-hydroxybut-2-enyl] N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate.

Molecular Properties

Compound Name[(Z)-2-hydroxybut-2-enyl] N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate
PubChem CID145492438
Molecular FormulaC28H28N4O5
Molecular Weight500.56 g/mol
Exact Mass500.21
IUPAC Name[(Z)-2-hydroxybut-2-enyl] N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate
SMILESC/C=C(\O)COC(=O)Nc1ccc(-c2cnc3[nH]cc(-c4ccccc4OC)c3c2)cc1C(=O)N(C)C
InChIInChI=1S/C28H28N4O5/c1-5-19(33)16-37-28(35)31-24-11-10-17(12-22(24)27(34)32(2)3)18-13-21-23(15-30-26(21)29-14-18)20-8-6-7-9-25(20)36-4/h5-15,33H,16H2,1-4H3,(H,29,30)(H,31,35)/b19-5-
InChIKeyKZVZRMKHEPAJTA-IPKBDRFQSA-N
XLogP5.62
TPSA116.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.56
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-[(2-{[2-methoxy-4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218597
4-fluoro-2-[(2-{[2-methoxy-4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218598
5-(3-(2-methoxyphenyl)-1H-pyrrolo(2,3-b)pyridin-5-yl)-N,N-dimethylpyridine-3-carboxamide
CID 16750094
2-Amino-5-[3-(2-methoxy-phenyl)-1h-pyrrolo[2,3-b]pyridin-5-yl]-n,n-dimethyl-benzamide
CID 16739128
3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 23625310
5-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(morpholine-4-carbonyl)aniline
CID 118709563
N-[3-fluoro-4-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,2,6-trimethyl-4-oxoquinoline-3-carboxamide
CID 126617627
6-ethyl-1,2-dimethyl-4-oxo-N-[4-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]quinoline-3-carboxamide
CID 126617977
N-[3-fluoro-4-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,6-dimethyl-4-oxoquinoline-3-carboxamide
CID 126617978
6-ethyl-N-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-1,2-dimethyl-4-oxoquinoline-3-carboxamide
CID 126619272
4-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 142753450
4-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 142753459

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-hydroxybut-2-enyl] N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate?
The IUPAC name of [(Z)-2-hydroxybut-2-enyl] N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate (CID 145492438) is [(Z)-2-hydroxybut-2-enyl] N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate.
What is the SMILES notation for [(Z)-2-hydroxybut-2-enyl] N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate?
The canonical SMILES for [(Z)-2-hydroxybut-2-enyl] N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate is C/C=C(\O)COC(=O)Nc1ccc(-c2cnc3[nH]cc(-c4ccccc4OC)c3c2)cc1C(=O)N(C)C.
What is the InChIKey of [(Z)-2-hydroxybut-2-enyl] N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate?
The InChIKey is KZVZRMKHEPAJTA-IPKBDRFQSA-N. The full InChI is InChI=1S/C28H28N4O5/c1-5-19(33)16-37-28(35)31-24-11-10-17(12-22(24)27(34)32(2)3)18-13-21-23(15-30-26(21)29-14-18)20-8-6-7-9-25(20)36-4/h5-15,33H,16H2,1-4H3,(H,29,30)(H,31,35)/b19-5-.
What are the key properties of [(Z)-2-hydroxybut-2-enyl] N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate?
[(Z)-2-hydroxybut-2-enyl] N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate has a molecular weight of 500.56 g/mol, XLogP of 5.62, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-hydroxybut-2-enyl] N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate is sourced from PubChem (CID 145492438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).