1-cycloheptyl-3-(4-ethoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]urea

C27H35N3O2 — CID 15991018

IUPAC1-cycloheptyl-3-(4-ethoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]urea
SMILESCCOc1ccc(NC(=O)N(Cc2cn(CC)c3ccccc23)C2CCCCCC2)cc1
InChIInChI=1S/C27H35N3O2/c1-3-29-19-21(25-13-9-10-14-26(25)29)20-30(23-11-7-5-6-8-12-23)27(31)28-22-15-17-24(18-16-22)32-4-2/h9-10,13-19,23H,3-8,11-12,20H2,1-2H3,(H,28,31)
InChIKeyLXASTBUCEYBBKM-UHFFFAOYSA-N
MW433.60 g/mol
LogP6.82
Rot. Bonds7

About 1-cycloheptyl-3-(4-ethoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]urea

1-cycloheptyl-3-(4-ethoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]urea (PubChem CID 15991018) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is 1-cycloheptyl-3-(4-ethoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-cycloheptyl-3-(4-ethoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]urea
PubChem CID15991018
Molecular FormulaC27H35N3O2
Molecular Weight433.60 g/mol
Exact Mass433.27
IUPAC Name1-cycloheptyl-3-(4-ethoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]urea
SMILESCCOc1ccc(NC(=O)N(Cc2cn(CC)c3ccccc23)C2CCCCCC2)cc1
InChIInChI=1S/C27H35N3O2/c1-3-29-19-21(25-13-9-10-14-26(25)29)20-30(23-11-7-5-6-8-12-23)27(31)28-22-15-17-24(18-16-22)32-4-2/h9-10,13-19,23H,3-8,11-12,20H2,1-2H3,(H,28,31)
InChIKeyLXASTBUCEYBBKM-UHFFFAOYSA-N
XLogP6.82
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.60
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-3-(4-ethoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]urea?
The IUPAC name of 1-cycloheptyl-3-(4-ethoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]urea (CID 15991018) is 1-cycloheptyl-3-(4-ethoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]urea.
What is the SMILES notation for 1-cycloheptyl-3-(4-ethoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]urea?
The canonical SMILES for 1-cycloheptyl-3-(4-ethoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]urea is CCOc1ccc(NC(=O)N(Cc2cn(CC)c3ccccc23)C2CCCCCC2)cc1.
What is the InChIKey of 1-cycloheptyl-3-(4-ethoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]urea?
The InChIKey is LXASTBUCEYBBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O2/c1-3-29-19-21(25-13-9-10-14-26(25)29)20-30(23-11-7-5-6-8-12-23)27(31)28-22-15-17-24(18-16-22)32-4-2/h9-10,13-19,23H,3-8,11-12,20H2,1-2H3,(H,28,31).
What are the key properties of 1-cycloheptyl-3-(4-ethoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]urea?
1-cycloheptyl-3-(4-ethoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]urea has a molecular weight of 433.60 g/mol, XLogP of 6.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-3-(4-ethoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]urea is sourced from PubChem (CID 15991018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).