[6-cyano-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]indol-2-yl]urea

C27H32N6O2 — CID 69253228

IUPAC[6-cyano-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]indol-2-yl]urea
SMILESN#Cc1ccc2cc(NC(N)=O)n(CCCCN3CCN(c4cccc5c4OCCC5)CC3)c2c1
InChIInChI=1S/C27H32N6O2/c28-19-20-8-9-22-18-25(30-27(29)34)33(24(22)17-20)11-2-1-10-31-12-14-32(15-13-31)23-7-3-5-21-6-4-16-35-26(21)23/h3,5,7-9,17-18H,1-2,4,6,10-16H2,(H3,29,30,34)
InChIKeyBKLHUBJRENIUDD-UHFFFAOYSA-N
MW472.59 g/mol
LogP3.93
Rot. Bonds7

About [6-cyano-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]indol-2-yl]urea

[6-cyano-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]indol-2-yl]urea (PubChem CID 69253228) has the molecular formula C27H32N6O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is [6-cyano-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]indol-2-yl]urea.

Molecular Properties

Compound Name[6-cyano-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]indol-2-yl]urea
PubChem CID69253228
Molecular FormulaC27H32N6O2
Molecular Weight472.59 g/mol
Exact Mass472.26
IUPAC Name[6-cyano-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]indol-2-yl]urea
SMILESN#Cc1ccc2cc(NC(N)=O)n(CCCCN3CCN(c4cccc5c4OCCC5)CC3)c2c1
InChIInChI=1S/C27H32N6O2/c28-19-20-8-9-22-18-25(30-27(29)34)33(24(22)17-20)11-2-1-10-31-12-14-32(15-13-31)23-7-3-5-21-6-4-16-35-26(21)23/h3,5,7-9,17-18H,1-2,4,6,10-16H2,(H3,29,30,34)
InChIKeyBKLHUBJRENIUDD-UHFFFAOYSA-N
XLogP3.93
TPSA99.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.93
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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Frequently Asked Questions

What is the IUPAC name of [6-cyano-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]indol-2-yl]urea?
The IUPAC name of [6-cyano-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]indol-2-yl]urea (CID 69253228) is [6-cyano-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]indol-2-yl]urea.
What is the SMILES notation for [6-cyano-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]indol-2-yl]urea?
The canonical SMILES for [6-cyano-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]indol-2-yl]urea is N#Cc1ccc2cc(NC(N)=O)n(CCCCN3CCN(c4cccc5c4OCCC5)CC3)c2c1.
What is the InChIKey of [6-cyano-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]indol-2-yl]urea?
The InChIKey is BKLHUBJRENIUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2/c28-19-20-8-9-22-18-25(30-27(29)34)33(24(22)17-20)11-2-1-10-31-12-14-32(15-13-31)23-7-3-5-21-6-4-16-35-26(21)23/h3,5,7-9,17-18H,1-2,4,6,10-16H2,(H3,29,30,34).
What are the key properties of [6-cyano-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]indol-2-yl]urea?
[6-cyano-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]indol-2-yl]urea has a molecular weight of 472.59 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-cyano-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]indol-2-yl]urea is sourced from PubChem (CID 69253228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).