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

C18H20N4O — CID 175807595

IUPAC1-butyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]urea
SMILESCCCCNC(=O)Nc1ccc(-c2ccnc3[nH]ccc23)cc1
InChIInChI=1S/C18H20N4O/c1-2-3-10-21-18(23)22-14-6-4-13(5-7-14)15-8-11-19-17-16(15)9-12-20-17/h4-9,11-12H,2-3,10H2,1H3,(H,19,20)(H2,21,22,23)
InChIKeyZCCZMWLKNZORHD-UHFFFAOYSA-N
MW308.39 g/mol
LogP4.15
Rot. Bonds5

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

1-butyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]urea (PubChem CID 175807595) has the molecular formula C18H20N4O and a molecular weight of 308.39 g/mol. Its IUPAC name is 1-butyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-butyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]urea
PubChem CID175807595
Molecular FormulaC18H20N4O
Molecular Weight308.39 g/mol
Exact Mass308.16
IUPAC Name1-butyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]urea
SMILESCCCCNC(=O)Nc1ccc(-c2ccnc3[nH]ccc23)cc1
InChIInChI=1S/C18H20N4O/c1-2-3-10-21-18(23)22-14-6-4-13(5-7-14)15-8-11-19-17-16(15)9-12-20-17/h4-9,11-12H,2-3,10H2,1H3,(H,19,20)(H2,21,22,23)
InChIKeyZCCZMWLKNZORHD-UHFFFAOYSA-N
XLogP4.15
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]urea
CID 175807775
2-amino-3-hydroxy-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]prop-2-enamide
CID 175833948
N-ethyl-2-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]acetamide
CID 56893507
1-[4-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-pyridin-4-ylurea
CID 58980040
(2S)-2-amino-3,3-dimethyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]butanamide
CID 165404879
1-butyl-3-[4-(1,3-thiazol-2-yl)phenyl]urea
CID 47103578
4-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 57482994
4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzoic acid
CID 69192349
2-[butyl-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]amino]ethanol
CID 24856413
4-(butylcarbamoylamino)benzenesulfonyl chloride
CID 2757350
(2R)-2-(cyclopropylamino)-4-methyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]pentanamide
CID 165404742
1-(4-aminophenyl)-3-butylurea
CID 28785616

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]urea?
The IUPAC name of 1-butyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]urea (CID 175807595) is 1-butyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]urea.
What is the SMILES notation for 1-butyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]urea?
The canonical SMILES for 1-butyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]urea is CCCCNC(=O)Nc1ccc(-c2ccnc3[nH]ccc23)cc1.
What is the InChIKey of 1-butyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]urea?
The InChIKey is ZCCZMWLKNZORHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O/c1-2-3-10-21-18(23)22-14-6-4-13(5-7-14)15-8-11-19-17-16(15)9-12-20-17/h4-9,11-12H,2-3,10H2,1H3,(H,19,20)(H2,21,22,23).
What are the key properties of 1-butyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]urea?
1-butyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]urea has a molecular weight of 308.39 g/mol, XLogP of 4.15, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]urea is sourced from PubChem (CID 175807595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).