1-[4-(5-cyano-1H-indol-3-yl)butyl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea

C26H32N6O2 — CID 18675609

IUPAC1-[4-(5-cyano-1H-indol-3-yl)butyl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea
SMILESCOc1ccc(NC(=O)NCCCCc2c[nH]c3ccc(C#N)cc23)cc1N1CCN(C)CC1
InChIInChI=1S/C26H32N6O2/c1-31-11-13-32(14-12-31)24-16-21(7-9-25(24)34-2)30-26(33)28-10-4-3-5-20-18-29-23-8-6-19(17-27)15-22(20)23/h6-9,15-16,18,29H,3-5,10-14H2,1-2H3,(H2,28,30,33)
InChIKeyFBIPWUCEDDLMAV-UHFFFAOYSA-N
MW460.58 g/mol
LogP3.94
Rot. Bonds8

About 1-[4-(5-cyano-1H-indol-3-yl)butyl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea

1-[4-(5-cyano-1H-indol-3-yl)butyl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea (PubChem CID 18675609) has the molecular formula C26H32N6O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 1-[4-(5-cyano-1H-indol-3-yl)butyl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(5-cyano-1H-indol-3-yl)butyl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea
PubChem CID18675609
Molecular FormulaC26H32N6O2
Molecular Weight460.58 g/mol
Exact Mass460.26
IUPAC Name1-[4-(5-cyano-1H-indol-3-yl)butyl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea
SMILESCOc1ccc(NC(=O)NCCCCc2c[nH]c3ccc(C#N)cc23)cc1N1CCN(C)CC1
InChIInChI=1S/C26H32N6O2/c1-31-11-13-32(14-12-31)24-16-21(7-9-25(24)34-2)30-26(33)28-10-4-3-5-20-18-29-23-8-6-19(17-27)15-22(20)23/h6-9,15-16,18,29H,3-5,10-14H2,1-2H3,(H2,28,30,33)
InChIKeyFBIPWUCEDDLMAV-UHFFFAOYSA-N
XLogP3.94
TPSA96.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-(5-cyano-1H-indol-3-yl)butyl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea with MolForge

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Related Compounds

4-[4-(5-cyano-1H-indol-3-yl)butyl]-N-[4-methoxy-3-(4-methylpiperidin-1-yl)phenyl]piperazine-1-carboxamide
CID 90771440
3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;hydrochloride
CID 11464426
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[4-methoxy-3-(4-propan-2-ylpiperazin-1-yl)phenyl]urea
CID 163419757
3-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 90468782
3-[4-[4-(2-chloro-6-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 172554455
3-[4-[4-(2-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 10293352
3-[4-[4-(2,4-dihydroxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 57229461
1-(1H-indol-4-yl)-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea
CID 22118884
1-(3-chloro-4-methylphenyl)-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea
CID 15541334
3-[4-[4-[4-methyl-3-[2-(methylamino)ethyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 141055672
5-[3-[4-(5-cyano-1H-indol-3-yl)butylamino]propanoylamino]-1-benzofuran-2-carboxylic acid
CID 69144819
3-[4-[4-(3-cyano-4-hydroxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 11751791

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-cyano-1H-indol-3-yl)butyl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea?
The IUPAC name of 1-[4-(5-cyano-1H-indol-3-yl)butyl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea (CID 18675609) is 1-[4-(5-cyano-1H-indol-3-yl)butyl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea.
What is the SMILES notation for 1-[4-(5-cyano-1H-indol-3-yl)butyl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea?
The canonical SMILES for 1-[4-(5-cyano-1H-indol-3-yl)butyl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea is COc1ccc(NC(=O)NCCCCc2c[nH]c3ccc(C#N)cc23)cc1N1CCN(C)CC1.
What is the InChIKey of 1-[4-(5-cyano-1H-indol-3-yl)butyl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea?
The InChIKey is FBIPWUCEDDLMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O2/c1-31-11-13-32(14-12-31)24-16-21(7-9-25(24)34-2)30-26(33)28-10-4-3-5-20-18-29-23-8-6-19(17-27)15-22(20)23/h6-9,15-16,18,29H,3-5,10-14H2,1-2H3,(H2,28,30,33).
What are the key properties of 1-[4-(5-cyano-1H-indol-3-yl)butyl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea?
1-[4-(5-cyano-1H-indol-3-yl)butyl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea has a molecular weight of 460.58 g/mol, XLogP of 3.94, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-cyano-1H-indol-3-yl)butyl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea is sourced from PubChem (CID 18675609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).