[1-[4-[4-(2-benzyl-1,3-dioxol-4-yl)piperazin-1-yl]butyl]indol-2-yl]urea

C27H33N5O3 — CID 69253429

IUPAC[1-[4-[4-(2-benzyl-1,3-dioxol-4-yl)piperazin-1-yl]butyl]indol-2-yl]urea
SMILESNC(=O)Nc1cc2ccccc2n1CCCCN1CCN(C2=COC(Cc3ccccc3)O2)CC1
InChIInChI=1S/C27H33N5O3/c28-27(33)29-24-19-22-10-4-5-11-23(22)32(24)13-7-6-12-30-14-16-31(17-15-30)25-20-34-26(35-25)18-21-8-2-1-3-9-21/h1-5,8-11,19-20,26H,6-7,12-18H2,(H3,28,29,33)
InChIKeyZYLULHNWZCLLRA-UHFFFAOYSA-N
MW475.59 g/mol
LogP3.94
Rot. Bonds9

About [1-[4-[4-(2-benzyl-1,3-dioxol-4-yl)piperazin-1-yl]butyl]indol-2-yl]urea

[1-[4-[4-(2-benzyl-1,3-dioxol-4-yl)piperazin-1-yl]butyl]indol-2-yl]urea (PubChem CID 69253429) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is [1-[4-[4-(2-benzyl-1,3-dioxol-4-yl)piperazin-1-yl]butyl]indol-2-yl]urea.

Molecular Properties

Compound Name[1-[4-[4-(2-benzyl-1,3-dioxol-4-yl)piperazin-1-yl]butyl]indol-2-yl]urea
PubChem CID69253429
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Name[1-[4-[4-(2-benzyl-1,3-dioxol-4-yl)piperazin-1-yl]butyl]indol-2-yl]urea
SMILESNC(=O)Nc1cc2ccccc2n1CCCCN1CCN(C2=COC(Cc3ccccc3)O2)CC1
InChIInChI=1S/C27H33N5O3/c28-27(33)29-24-19-22-10-4-5-11-23(22)32(24)13-7-6-12-30-14-16-31(17-15-30)25-20-34-26(35-25)18-21-8-2-1-3-9-21/h1-5,8-11,19-20,26H,6-7,12-18H2,(H3,28,29,33)
InChIKeyZYLULHNWZCLLRA-UHFFFAOYSA-N
XLogP3.94
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]indol-2-yl]urea
CID 69252666
[6-cyano-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]indol-2-yl]urea
CID 69253228
N-[1-(3-aminopropyl)piperidin-4-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide
CID 167313753
1-(3-chloropropyl)indole-2-carboxylic acid
CID 23510279
2-methyl-1-(4-pyrrolidin-1-ylbutyl)indole
CID 19829805
3-[4-[4-(1-benzofuran-2-carbonylamino)butyl]piperazin-1-yl]benzoic acid
CID 11611517
N-[2-(azepan-1-yl)ethyl]-1-[(1-benzylindol-2-yl)methyl]piperidine-4-carboxamide
CID 50807588
2-naphthalen-2-yl-N-[4-(4-phenylpiperazin-1-yl)butyl]acetamide
CID 55861372
1-(2-benzyl-1,3-dioxol-4-yl)cyclopropane-1-carboxylic acid
CID 66877108
5-(4-benzylpiperidin-1-yl)pentanehydrazide
CID 18621443
5-(4-benzylpiperidin-1-yl)-N'-hydroxypentanimidamide
CID 76905947
1-[3-[4-(cyclohexylmethyl)piperazin-1-yl]propyl]quinolin-2-one
CID 67587431

Frequently Asked Questions

What is the IUPAC name of [1-[4-[4-(2-benzyl-1,3-dioxol-4-yl)piperazin-1-yl]butyl]indol-2-yl]urea?
The IUPAC name of [1-[4-[4-(2-benzyl-1,3-dioxol-4-yl)piperazin-1-yl]butyl]indol-2-yl]urea (CID 69253429) is [1-[4-[4-(2-benzyl-1,3-dioxol-4-yl)piperazin-1-yl]butyl]indol-2-yl]urea.
What is the SMILES notation for [1-[4-[4-(2-benzyl-1,3-dioxol-4-yl)piperazin-1-yl]butyl]indol-2-yl]urea?
The canonical SMILES for [1-[4-[4-(2-benzyl-1,3-dioxol-4-yl)piperazin-1-yl]butyl]indol-2-yl]urea is NC(=O)Nc1cc2ccccc2n1CCCCN1CCN(C2=COC(Cc3ccccc3)O2)CC1.
What is the InChIKey of [1-[4-[4-(2-benzyl-1,3-dioxol-4-yl)piperazin-1-yl]butyl]indol-2-yl]urea?
The InChIKey is ZYLULHNWZCLLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3/c28-27(33)29-24-19-22-10-4-5-11-23(22)32(24)13-7-6-12-30-14-16-31(17-15-30)25-20-34-26(35-25)18-21-8-2-1-3-9-21/h1-5,8-11,19-20,26H,6-7,12-18H2,(H3,28,29,33).
What are the key properties of [1-[4-[4-(2-benzyl-1,3-dioxol-4-yl)piperazin-1-yl]butyl]indol-2-yl]urea?
[1-[4-[4-(2-benzyl-1,3-dioxol-4-yl)piperazin-1-yl]butyl]indol-2-yl]urea has a molecular weight of 475.59 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[4-(2-benzyl-1,3-dioxol-4-yl)piperazin-1-yl]butyl]indol-2-yl]urea is sourced from PubChem (CID 69253429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).