1-butyl-3-[4-(3-cyano-6-methoxy-1-propylindol-2-yl)phenyl]urea

C24H28N4O2 — CID 58694419

IUPAC1-butyl-3-[4-(3-cyano-6-methoxy-1-propylindol-2-yl)phenyl]urea
SMILESCCCCNC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC)cc3n2CCC)cc1
InChIInChI=1S/C24H28N4O2/c1-4-6-13-26-24(29)27-18-9-7-17(8-10-18)23-21(16-25)20-12-11-19(30-3)15-22(20)28(23)14-5-2/h7-12,15H,4-6,13-14H2,1-3H3,(H2,26,27,29)
InChIKeyBGPYZXGMTWFRIC-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.52
Rot. Bonds8

About 1-butyl-3-[4-(3-cyano-6-methoxy-1-propylindol-2-yl)phenyl]urea

1-butyl-3-[4-(3-cyano-6-methoxy-1-propylindol-2-yl)phenyl]urea (PubChem CID 58694419) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 1-butyl-3-[4-(3-cyano-6-methoxy-1-propylindol-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-butyl-3-[4-(3-cyano-6-methoxy-1-propylindol-2-yl)phenyl]urea
PubChem CID58694419
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name1-butyl-3-[4-(3-cyano-6-methoxy-1-propylindol-2-yl)phenyl]urea
SMILESCCCCNC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC)cc3n2CCC)cc1
InChIInChI=1S/C24H28N4O2/c1-4-6-13-26-24(29)27-18-9-7-17(8-10-18)23-21(16-25)20-12-11-19(30-3)15-22(20)28(23)14-5-2/h7-12,15H,4-6,13-14H2,1-3H3,(H2,26,27,29)
InChIKeyBGPYZXGMTWFRIC-UHFFFAOYSA-N
XLogP5.52
TPSA79.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.52
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;molecular hydrogen
CID 143184904
1-(2-chloroethyl)-3-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]urea
CID 59425419
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
1-butyl-3-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-fluorophenyl]urea
CID 25049866
N-[4-(1-butyl-3-cyano-6-methoxyindol-2-yl)phenyl]propane-2-sulfonamide
CID 58694504
4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(4-methylphenyl)benzamide
CID 58694488
2-[3-(butylaminosulfanylamino)phenyl]-6-methoxy-1-propylindole-3-carbonitrile
CID 143184363
2-methylpropyl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate
CID 58694187
1-[4-(3-amino-6-methoxy-1-propylindol-2-yl)phenyl]-3-propan-2-ylurea
CID 70844204
1-[4-(3-amino-6-ethoxy-1-propylindol-2-yl)phenyl]-3-propylurea
CID 70666782
1-[4-(1-butyl-3-cyano-6-ethoxyindol-2-yl)phenyl]-3-ethylurea;1-[4-(1-butyl-3-cyano-6-ethoxyindol-2-yl)phenyl]-3-propan-2-ylurea;1-butyl-3-[4-(3-cyano-1-ethyl-5-methoxyindol-2-yl)phenyl]urea;1-butyl-3-[4-(3-cyano-5-methoxy-1-propylindol-2-yl)phenyl]urea;1-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]-3-(2-phenylethyl)urea;1-[4-(3-cyano-1-ethyl-5-methoxyindol-2-yl)phenyl]-3-ethylurea;1-[4-(3-cyano-1-ethyl-5-methoxyindol-2-yl)phenyl]-3-propan-2-ylurea;1-[4-(3-cyano-1-ethyl-5-methoxyindol-2-yl)phenyl]-3-prop-2-enylurea;1-[4-(3-cyano-1-ethyl-5-methoxyindol-2-yl)phenyl]-3-propylurea;2-fluoroethyl N-[4-(1-butyl-3-cyano-6-ethoxyindol-2-yl)phenyl]carbamate
CID 157387558
N-[4-(3-cyano-1-hexyl-6-methoxyindol-2-yl)phenyl]-N-methylmethanesulfonamide
CID 143184513

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[4-(3-cyano-6-methoxy-1-propylindol-2-yl)phenyl]urea?
The IUPAC name of 1-butyl-3-[4-(3-cyano-6-methoxy-1-propylindol-2-yl)phenyl]urea (CID 58694419) is 1-butyl-3-[4-(3-cyano-6-methoxy-1-propylindol-2-yl)phenyl]urea.
What is the SMILES notation for 1-butyl-3-[4-(3-cyano-6-methoxy-1-propylindol-2-yl)phenyl]urea?
The canonical SMILES for 1-butyl-3-[4-(3-cyano-6-methoxy-1-propylindol-2-yl)phenyl]urea is CCCCNC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC)cc3n2CCC)cc1.
What is the InChIKey of 1-butyl-3-[4-(3-cyano-6-methoxy-1-propylindol-2-yl)phenyl]urea?
The InChIKey is BGPYZXGMTWFRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-4-6-13-26-24(29)27-18-9-7-17(8-10-18)23-21(16-25)20-12-11-19(30-3)15-22(20)28(23)14-5-2/h7-12,15H,4-6,13-14H2,1-3H3,(H2,26,27,29).
What are the key properties of 1-butyl-3-[4-(3-cyano-6-methoxy-1-propylindol-2-yl)phenyl]urea?
1-butyl-3-[4-(3-cyano-6-methoxy-1-propylindol-2-yl)phenyl]urea has a molecular weight of 404.51 g/mol, XLogP of 5.52, 8 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-6-methoxy-1-propylindol-2-yl)phenyl]urea is sourced from PubChem (CID 58694419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).