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

C27H30N4O2 — CID 90656238

IUPAC1-[3-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-3-(1-methylindol-5-yl)urea
SMILESCN(C)CCC(Oc1cccc(NC(=O)Nc2ccc3c(ccn3C)c2)c1)c1ccccc1
InChIInChI=1S/C27H30N4O2/c1-30(2)16-15-26(20-8-5-4-6-9-20)33-24-11-7-10-22(19-24)28-27(32)29-23-12-13-25-21(18-23)14-17-31(25)3/h4-14,17-19,26H,15-16H2,1-3H3,(H2,28,29,32)
InChIKeyRHVQSSFXWOHJMD-UHFFFAOYSA-N
MW442.56 g/mol
LogP5.89
Rot. Bonds8

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

1-[3-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-3-(1-methylindol-5-yl)urea (PubChem CID 90656238) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 1-[3-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-3-(1-methylindol-5-yl)urea.

Molecular Properties

Compound Name1-[3-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-3-(1-methylindol-5-yl)urea
PubChem CID90656238
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name1-[3-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-3-(1-methylindol-5-yl)urea
SMILESCN(C)CCC(Oc1cccc(NC(=O)Nc2ccc3c(ccn3C)c2)c1)c1ccccc1
InChIInChI=1S/C27H30N4O2/c1-30(2)16-15-26(20-8-5-4-6-9-20)33-24-11-7-10-22(19-24)28-27(32)29-23-12-13-25-21(18-23)14-17-31(25)3/h4-14,17-19,26H,15-16H2,1-3H3,(H2,28,29,32)
InChIKeyRHVQSSFXWOHJMD-UHFFFAOYSA-N
XLogP5.89
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-3-(1-methylindol-5-yl)urea?
The IUPAC name of 1-[3-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-3-(1-methylindol-5-yl)urea (CID 90656238) is 1-[3-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-3-(1-methylindol-5-yl)urea.
What is the SMILES notation for 1-[3-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-3-(1-methylindol-5-yl)urea?
The canonical SMILES for 1-[3-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-3-(1-methylindol-5-yl)urea is CN(C)CCC(Oc1cccc(NC(=O)Nc2ccc3c(ccn3C)c2)c1)c1ccccc1.
What is the InChIKey of 1-[3-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-3-(1-methylindol-5-yl)urea?
The InChIKey is RHVQSSFXWOHJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-30(2)16-15-26(20-8-5-4-6-9-20)33-24-11-7-10-22(19-24)28-27(32)29-23-12-13-25-21(18-23)14-17-31(25)3/h4-14,17-19,26H,15-16H2,1-3H3,(H2,28,29,32).
What are the key properties of 1-[3-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-3-(1-methylindol-5-yl)urea?
1-[3-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-3-(1-methylindol-5-yl)urea has a molecular weight of 442.56 g/mol, XLogP of 5.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-3-(1-methylindol-5-yl)urea is sourced from PubChem (CID 90656238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).