1-cycloheptyl-3-(3-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]urea

C25H31N3O2 — CID 15990996

IUPAC1-cycloheptyl-3-(3-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]urea
SMILESCOc1cccc(NC(=O)N(Cc2cn(C)c3ccccc23)C2CCCCCC2)c1
InChIInChI=1S/C25H31N3O2/c1-27-17-19(23-14-7-8-15-24(23)27)18-28(21-11-5-3-4-6-12-21)25(29)26-20-10-9-13-22(16-20)30-2/h7-10,13-17,21H,3-6,11-12,18H2,1-2H3,(H,26,29)
InChIKeyDDAGIUXNYYIXPI-UHFFFAOYSA-N
MW405.54 g/mol
LogP5.94
Rot. Bonds5

About 1-cycloheptyl-3-(3-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]urea

1-cycloheptyl-3-(3-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]urea (PubChem CID 15990996) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 1-cycloheptyl-3-(3-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-cycloheptyl-3-(3-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]urea
PubChem CID15990996
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name1-cycloheptyl-3-(3-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]urea
SMILESCOc1cccc(NC(=O)N(Cc2cn(C)c3ccccc23)C2CCCCCC2)c1
InChIInChI=1S/C25H31N3O2/c1-27-17-19(23-14-7-8-15-24(23)27)18-28(21-11-5-3-4-6-12-21)25(29)26-20-10-9-13-22(16-20)30-2/h7-10,13-17,21H,3-6,11-12,18H2,1-2H3,(H,26,29)
InChIKeyDDAGIUXNYYIXPI-UHFFFAOYSA-N
XLogP5.94
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-3-(3-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]urea?
The IUPAC name of 1-cycloheptyl-3-(3-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]urea (CID 15990996) is 1-cycloheptyl-3-(3-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]urea.
What is the SMILES notation for 1-cycloheptyl-3-(3-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]urea?
The canonical SMILES for 1-cycloheptyl-3-(3-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]urea is COc1cccc(NC(=O)N(Cc2cn(C)c3ccccc23)C2CCCCCC2)c1.
What is the InChIKey of 1-cycloheptyl-3-(3-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]urea?
The InChIKey is DDAGIUXNYYIXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-27-17-19(23-14-7-8-15-24(23)27)18-28(21-11-5-3-4-6-12-21)25(29)26-20-10-9-13-22(16-20)30-2/h7-10,13-17,21H,3-6,11-12,18H2,1-2H3,(H,26,29).
What are the key properties of 1-cycloheptyl-3-(3-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]urea?
1-cycloheptyl-3-(3-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]urea has a molecular weight of 405.54 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-3-(3-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]urea is sourced from PubChem (CID 15990996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).