formaldehyde;[2-(hydroxymethylamino)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-pyrrolidin-1-ylmethanone

C27H28N4O4 — CID 145492241

IUPACformaldehyde;[2-(hydroxymethylamino)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-pyrrolidin-1-ylmethanone
SMILESC=O.COc1ccccc1-c1c[nH]c2ncc(-c3ccc(NCO)c(C(=O)N4CCCC4)c3)cc12
InChIInChI=1S/C26H26N4O3.CH2O/c1-33-24-7-3-2-6-19(24)22-15-28-25-20(22)13-18(14-27-25)17-8-9-23(29-16-31)21(12-17)26(32)30-10-4-5-11-30;1-2/h2-3,6-9,12-15,29,31H,4-5,10-11,16H2,1H3,(H,27,28);1H2
InChIKeyCFCXASRRZIUASM-UHFFFAOYSA-N
MW472.55 g/mol
LogP4.32
Rot. Bonds6

About formaldehyde;[2-(hydroxymethylamino)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-pyrrolidin-1-ylmethanone

formaldehyde;[2-(hydroxymethylamino)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 145492241) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is formaldehyde;[2-(hydroxymethylamino)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Nameformaldehyde;[2-(hydroxymethylamino)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID145492241
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Nameformaldehyde;[2-(hydroxymethylamino)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-pyrrolidin-1-ylmethanone
SMILESC=O.COc1ccccc1-c1c[nH]c2ncc(-c3ccc(NCO)c(C(=O)N4CCCC4)c3)cc12
InChIInChI=1S/C26H26N4O3.CH2O/c1-33-24-7-3-2-6-19(24)22-15-28-25-20(22)13-18(14-27-25)17-8-9-23(29-16-31)21(12-17)26(32)30-10-4-5-11-30;1-2/h2-3,6-9,12-15,29,31H,4-5,10-11,16H2,1H3,(H,27,28);1H2
InChIKeyCFCXASRRZIUASM-UHFFFAOYSA-N
XLogP4.32
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl N-[4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(piperidine-1-carbonyl)phenyl]carbamate
CID 71055110
N-[2-(3-hydroxypyrrolidine-1-carbonyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methoxyacetamide
CID 59700215
2-[2-(dimethylamino)ethylamino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 59700275
2-formamido-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 59700179
2-[[2-(cyclopropylamino)acetyl]amino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 59700185
5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[1-[(1-methylpiperidin-4-yl)amino]ethenylamino]benzamide
CID 89230850
2-[[2-(2-methoxyethoxy)acetyl]amino]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 59700228
N-[2-(dimethylamino)ethyl]-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
CID 44555167
2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide
CID 59699936
methyl N-[4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[3-(methylamino)butylcarbamoyl]phenyl]carbamate
CID 145492368
[2-(cyclohexylamino)-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 145492372
1-[2-[1-(dimethylamino)ethenyl]-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-3-[1-(dimethylamino)propan-2-yl]urea
CID 89230777

Frequently Asked Questions

What is the IUPAC name of formaldehyde;[2-(hydroxymethylamino)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of formaldehyde;[2-(hydroxymethylamino)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-pyrrolidin-1-ylmethanone (CID 145492241) is formaldehyde;[2-(hydroxymethylamino)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for formaldehyde;[2-(hydroxymethylamino)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for formaldehyde;[2-(hydroxymethylamino)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-pyrrolidin-1-ylmethanone is C=O.COc1ccccc1-c1c[nH]c2ncc(-c3ccc(NCO)c(C(=O)N4CCCC4)c3)cc12.
What is the InChIKey of formaldehyde;[2-(hydroxymethylamino)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is CFCXASRRZIUASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3.CH2O/c1-33-24-7-3-2-6-19(24)22-15-28-25-20(22)13-18(14-27-25)17-8-9-23(29-16-31)21(12-17)26(32)30-10-4-5-11-30;1-2/h2-3,6-9,12-15,29,31H,4-5,10-11,16H2,1H3,(H,27,28);1H2.
What are the key properties of formaldehyde;[2-(hydroxymethylamino)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-pyrrolidin-1-ylmethanone?
formaldehyde;[2-(hydroxymethylamino)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 472.55 g/mol, XLogP of 4.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;[2-(hydroxymethylamino)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 145492241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).