1-ethanimidoyl-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]urea

C24H23N5O2 — CID 146418275

IUPAC1-ethanimidoyl-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]urea
SMILES[H]/N=C(\C)N(Cc1cccc(OC)c1)C(=O)Nc1ccc(-c2ccnc3[nH]ccc23)cc1
InChIInChI=1S/C24H23N5O2/c1-16(25)29(15-17-4-3-5-20(14-17)31-2)24(30)28-19-8-6-18(7-9-19)21-10-12-26-23-22(21)11-13-27-23/h3-14,25H,15H2,1-2H3,(H,26,27)(H,28,30)/b25-16+
InChIKeyYTURCOYRMRTHNH-PCLIKHOPSA-N
MW413.48 g/mol
LogP5.27
Rot. Bonds5

About 1-ethanimidoyl-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]urea

1-ethanimidoyl-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]urea (PubChem CID 146418275) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 1-ethanimidoyl-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-ethanimidoyl-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]urea
PubChem CID146418275
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Name1-ethanimidoyl-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]urea
SMILES[H]/N=C(\C)N(Cc1cccc(OC)c1)C(=O)Nc1ccc(-c2ccnc3[nH]ccc23)cc1
InChIInChI=1S/C24H23N5O2/c1-16(25)29(15-17-4-3-5-20(14-17)31-2)24(30)28-19-8-6-18(7-9-19)21-10-12-26-23-22(21)11-13-27-23/h3-14,25H,15H2,1-2H3,(H,26,27)(H,28,30)/b25-16+
InChIKeyYTURCOYRMRTHNH-PCLIKHOPSA-N
XLogP5.27
TPSA94.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.48
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]acetamide
CID 11999608
4-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 66827127
1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1-(2-pyrrolidin-1-ylethanimidoyl)urea
CID 146418360
2-(dimethylamino)-3-phenyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]propanamide
CID 176840685
1-ethyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]urea
CID 175807775
3-(4-bromophenyl)-1-(2-hydroxyethyl)-1-[(3-methoxyphenyl)methyl]urea
CID 71655123
1-[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea
CID 91253503
1-butyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]urea
CID 175807595
4-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 57482994
1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68563058
[3-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methylamino]phenyl]methanol
CID 24857339
N-[3-(1H-imidazol-2-yl)phenyl]-2-(3-methoxyphenyl)acetamide
CID 110726436

Frequently Asked Questions

What is the IUPAC name of 1-ethanimidoyl-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]urea?
The IUPAC name of 1-ethanimidoyl-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]urea (CID 146418275) is 1-ethanimidoyl-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]urea.
What is the SMILES notation for 1-ethanimidoyl-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]urea?
The canonical SMILES for 1-ethanimidoyl-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]urea is [H]/N=C(\C)N(Cc1cccc(OC)c1)C(=O)Nc1ccc(-c2ccnc3[nH]ccc23)cc1.
What is the InChIKey of 1-ethanimidoyl-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]urea?
The InChIKey is YTURCOYRMRTHNH-PCLIKHOPSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-16(25)29(15-17-4-3-5-20(14-17)31-2)24(30)28-19-8-6-18(7-9-19)21-10-12-26-23-22(21)11-13-27-23/h3-14,25H,15H2,1-2H3,(H,26,27)(H,28,30)/b25-16+.
What are the key properties of 1-ethanimidoyl-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]urea?
1-ethanimidoyl-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]urea has a molecular weight of 413.48 g/mol, XLogP of 5.27, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethanimidoyl-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]urea is sourced from PubChem (CID 146418275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).