1-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-3-(1-ethylindol-5-yl)urea

C28H32N4O2 — CID 90656247

IUPAC1-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-3-(1-ethylindol-5-yl)urea
SMILESCCn1ccc2cc(NC(=O)Nc3ccc(OC(CCN(C)C)c4ccccc4)cc3)ccc21
InChIInChI=1S/C28H32N4O2/c1-4-32-19-16-22-20-24(12-15-26(22)32)30-28(33)29-23-10-13-25(14-11-23)34-27(17-18-31(2)3)21-8-6-5-7-9-21/h5-16,19-20,27H,4,17-18H2,1-3H3,(H2,29,30,33)
InChIKeyUUEYPWRMXQMGBA-UHFFFAOYSA-N
MW456.59 g/mol
LogP6.38
Rot. Bonds9

About 1-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-3-(1-ethylindol-5-yl)urea

1-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-3-(1-ethylindol-5-yl)urea (PubChem CID 90656247) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 1-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-3-(1-ethylindol-5-yl)urea.

Molecular Properties

Compound Name1-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-3-(1-ethylindol-5-yl)urea
PubChem CID90656247
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC Name1-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-3-(1-ethylindol-5-yl)urea
SMILESCCn1ccc2cc(NC(=O)Nc3ccc(OC(CCN(C)C)c4ccccc4)cc3)ccc21
InChIInChI=1S/C28H32N4O2/c1-4-32-19-16-22-20-24(12-15-26(22)32)30-28(33)29-23-10-13-25(14-11-23)34-27(17-18-31(2)3)21-8-6-5-7-9-21/h5-16,19-20,27H,4,17-18H2,1-3H3,(H2,29,30,33)
InChIKeyUUEYPWRMXQMGBA-UHFFFAOYSA-N
XLogP6.38
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-3-(1-ethylindol-5-yl)urea?
The IUPAC name of 1-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-3-(1-ethylindol-5-yl)urea (CID 90656247) is 1-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-3-(1-ethylindol-5-yl)urea.
What is the SMILES notation for 1-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-3-(1-ethylindol-5-yl)urea?
The canonical SMILES for 1-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-3-(1-ethylindol-5-yl)urea is CCn1ccc2cc(NC(=O)Nc3ccc(OC(CCN(C)C)c4ccccc4)cc3)ccc21.
What is the InChIKey of 1-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-3-(1-ethylindol-5-yl)urea?
The InChIKey is UUEYPWRMXQMGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2/c1-4-32-19-16-22-20-24(12-15-26(22)32)30-28(33)29-23-10-13-25(14-11-23)34-27(17-18-31(2)3)21-8-6-5-7-9-21/h5-16,19-20,27H,4,17-18H2,1-3H3,(H2,29,30,33).
What are the key properties of 1-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-3-(1-ethylindol-5-yl)urea?
1-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-3-(1-ethylindol-5-yl)urea has a molecular weight of 456.59 g/mol, XLogP of 6.38, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-3-(1-ethylindol-5-yl)urea is sourced from PubChem (CID 90656247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).