1-butyl-3-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-fluorophenyl]urea

C23H25FN4O2 — CID 25049866

IUPAC1-butyl-3-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-fluorophenyl]urea
SMILESCCCCNC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC)cc3n2CC)cc1F
InChIInChI=1S/C23H25FN4O2/c1-4-6-11-26-23(29)27-20-10-7-15(12-19(20)24)22-18(14-25)17-9-8-16(30-3)13-21(17)28(22)5-2/h7-10,12-13H,4-6,11H2,1-3H3,(H2,26,27,29)
InChIKeySGUGFCVLBNZBHT-UHFFFAOYSA-N
MW408.48 g/mol
LogP5.27
Rot. Bonds7

About 1-butyl-3-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-fluorophenyl]urea

1-butyl-3-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-fluorophenyl]urea (PubChem CID 25049866) has the molecular formula C23H25FN4O2 and a molecular weight of 408.48 g/mol. Its IUPAC name is 1-butyl-3-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-fluorophenyl]urea.

Molecular Properties

Compound Name1-butyl-3-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-fluorophenyl]urea
PubChem CID25049866
Molecular FormulaC23H25FN4O2
Molecular Weight408.48 g/mol
Exact Mass408.20
IUPAC Name1-butyl-3-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-fluorophenyl]urea
SMILESCCCCNC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC)cc3n2CC)cc1F
InChIInChI=1S/C23H25FN4O2/c1-4-6-11-26-23(29)27-20-10-7-15(12-19(20)24)22-18(14-25)17-9-8-16(30-3)13-21(17)28(22)5-2/h7-10,12-13H,4-6,11H2,1-3H3,(H2,26,27,29)
InChIKeySGUGFCVLBNZBHT-UHFFFAOYSA-N
XLogP5.27
TPSA79.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.48
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-[4-(3-cyano-6-methoxy-1-propylindol-2-yl)phenyl]urea
CID 58694419
N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-fluorophenyl]ethanesulfonamide
CID 25051496
1-butyl-3-[4-(3-cyano-6-methoxy-1-propylindol-2-yl)phenyl]urea;molecular hydrogen
CID 143184904
1-(2-chloroethyl)-3-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]urea
CID 59425419
1-[4-(3-amino-1-ethyl-6-methoxyindol-2-yl)-2-methylphenyl]-3-propylurea
CID 70844328
N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-2-methylpropanamide
CID 58693933
2-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenoxy]acetic acid
CID 59425469
1-[3-(3-amino-1-ethyl-6-methoxyindol-2-yl)phenyl]-3-butylurea
CID 70844657
5-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-ethyl-2,3-dihydroindole-1-carboxamide
CID 58694432
4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(4-methylphenyl)benzamide
CID 58694488
ethyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate
CID 59424974
1-butyl-3-[4-(1-butyl-3-cyano-6-methoxyindol-2-yl)phenyl]urea;1-[4-(1-butyl-3-cyano-6-methoxyindol-2-yl)phenyl]-3-ethylurea;1-[4-(1-butyl-3-cyano-6-methoxyindol-2-yl)phenyl]-3-propan-2-ylurea;1-[4-(1-butyl-3-cyano-6-methoxyindol-2-yl)phenyl]-3-propylurea;2-fluoroethyl N-[4-(1-butyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate
CID 162035153

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-fluorophenyl]urea?
The IUPAC name of 1-butyl-3-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-fluorophenyl]urea (CID 25049866) is 1-butyl-3-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-fluorophenyl]urea.
What is the SMILES notation for 1-butyl-3-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-fluorophenyl]urea?
The canonical SMILES for 1-butyl-3-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-fluorophenyl]urea is CCCCNC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC)cc3n2CC)cc1F.
What is the InChIKey of 1-butyl-3-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-fluorophenyl]urea?
The InChIKey is SGUGFCVLBNZBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2/c1-4-6-11-26-23(29)27-20-10-7-15(12-19(20)24)22-18(14-25)17-9-8-16(30-3)13-21(17)28(22)5-2/h7-10,12-13H,4-6,11H2,1-3H3,(H2,26,27,29).
What are the key properties of 1-butyl-3-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-fluorophenyl]urea?
1-butyl-3-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-fluorophenyl]urea has a molecular weight of 408.48 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-fluorophenyl]urea is sourced from PubChem (CID 25049866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).