1-methyl-3-[1-[[4-(oxolan-3-yl)phenyl]methyl]indol-5-yl]urea

C21H23N3O2 — CID 71811897

IUPAC1-methyl-3-[1-[[4-(oxolan-3-yl)phenyl]methyl]indol-5-yl]urea
SMILESCNC(=O)Nc1ccc2c(ccn2Cc2ccc(C3CCOC3)cc2)c1
InChIInChI=1S/C21H23N3O2/c1-22-21(25)23-19-6-7-20-17(12-19)8-10-24(20)13-15-2-4-16(5-3-15)18-9-11-26-14-18/h2-8,10,12,18H,9,11,13-14H2,1H3,(H2,22,23,25)
InChIKeyKPUAGXPFVBFLRO-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.94
Rot. Bonds4

About 1-methyl-3-[1-[[4-(oxolan-3-yl)phenyl]methyl]indol-5-yl]urea

1-methyl-3-[1-[[4-(oxolan-3-yl)phenyl]methyl]indol-5-yl]urea (PubChem CID 71811897) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 1-methyl-3-[1-[[4-(oxolan-3-yl)phenyl]methyl]indol-5-yl]urea.

Molecular Properties

Compound Name1-methyl-3-[1-[[4-(oxolan-3-yl)phenyl]methyl]indol-5-yl]urea
PubChem CID71811897
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name1-methyl-3-[1-[[4-(oxolan-3-yl)phenyl]methyl]indol-5-yl]urea
SMILESCNC(=O)Nc1ccc2c(ccn2Cc2ccc(C3CCOC3)cc2)c1
InChIInChI=1S/C21H23N3O2/c1-22-21(25)23-19-6-7-20-17(12-19)8-10-24(20)13-15-2-4-16(5-3-15)18-9-11-26-14-18/h2-8,10,12,18H,9,11,13-14H2,1H3,(H2,22,23,25)
InChIKeyKPUAGXPFVBFLRO-UHFFFAOYSA-N
XLogP3.94
TPSA55.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[1-[[4-(oxolan-3-yl)phenyl]methyl]indol-5-yl]urea?
The IUPAC name of 1-methyl-3-[1-[[4-(oxolan-3-yl)phenyl]methyl]indol-5-yl]urea (CID 71811897) is 1-methyl-3-[1-[[4-(oxolan-3-yl)phenyl]methyl]indol-5-yl]urea.
What is the SMILES notation for 1-methyl-3-[1-[[4-(oxolan-3-yl)phenyl]methyl]indol-5-yl]urea?
The canonical SMILES for 1-methyl-3-[1-[[4-(oxolan-3-yl)phenyl]methyl]indol-5-yl]urea is CNC(=O)Nc1ccc2c(ccn2Cc2ccc(C3CCOC3)cc2)c1.
What is the InChIKey of 1-methyl-3-[1-[[4-(oxolan-3-yl)phenyl]methyl]indol-5-yl]urea?
The InChIKey is KPUAGXPFVBFLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-22-21(25)23-19-6-7-20-17(12-19)8-10-24(20)13-15-2-4-16(5-3-15)18-9-11-26-14-18/h2-8,10,12,18H,9,11,13-14H2,1H3,(H2,22,23,25).
What are the key properties of 1-methyl-3-[1-[[4-(oxolan-3-yl)phenyl]methyl]indol-5-yl]urea?
1-methyl-3-[1-[[4-(oxolan-3-yl)phenyl]methyl]indol-5-yl]urea has a molecular weight of 349.43 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[1-[[4-(oxolan-3-yl)phenyl]methyl]indol-5-yl]urea is sourced from PubChem (CID 71811897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).