1-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-[3-methyl-4-(2-methylpropoxy)phenyl]urea

C24H32N4O2 — CID 91561933

IUPAC1-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-[3-methyl-4-(2-methylpropoxy)phenyl]urea
SMILESCc1cc(NC(=O)Nc2ccc3c(ccn3CCN(C)C)c2)ccc1OCC(C)C
InChIInChI=1S/C24H32N4O2/c1-17(2)16-30-23-9-7-20(14-18(23)3)25-24(29)26-21-6-8-22-19(15-21)10-11-28(22)13-12-27(4)5/h6-11,14-15,17H,12-13,16H2,1-5H3,(H2,25,26,29)
InChIKeyPKSXEVSIPUMRAS-UHFFFAOYSA-N
MW408.55 g/mol
LogP5.19
Rot. Bonds8

About 1-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-[3-methyl-4-(2-methylpropoxy)phenyl]urea

1-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-[3-methyl-4-(2-methylpropoxy)phenyl]urea (PubChem CID 91561933) has the molecular formula C24H32N4O2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 1-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-[3-methyl-4-(2-methylpropoxy)phenyl]urea.

Molecular Properties

Compound Name1-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-[3-methyl-4-(2-methylpropoxy)phenyl]urea
PubChem CID91561933
Molecular FormulaC24H32N4O2
Molecular Weight408.55 g/mol
Exact Mass408.25
IUPAC Name1-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-[3-methyl-4-(2-methylpropoxy)phenyl]urea
SMILESCc1cc(NC(=O)Nc2ccc3c(ccn3CCN(C)C)c2)ccc1OCC(C)C
InChIInChI=1S/C24H32N4O2/c1-17(2)16-30-23-9-7-20(14-18(23)3)25-24(29)26-21-6-8-22-19(15-21)10-11-28(22)13-12-27(4)5/h6-11,14-15,17H,12-13,16H2,1-5H3,(H2,25,26,29)
InChIKeyPKSXEVSIPUMRAS-UHFFFAOYSA-N
XLogP5.19
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.55
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-[3-methyl-4-(2-methylpropoxy)phenyl]urea?
The IUPAC name of 1-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-[3-methyl-4-(2-methylpropoxy)phenyl]urea (CID 91561933) is 1-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-[3-methyl-4-(2-methylpropoxy)phenyl]urea.
What is the SMILES notation for 1-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-[3-methyl-4-(2-methylpropoxy)phenyl]urea?
The canonical SMILES for 1-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-[3-methyl-4-(2-methylpropoxy)phenyl]urea is Cc1cc(NC(=O)Nc2ccc3c(ccn3CCN(C)C)c2)ccc1OCC(C)C.
What is the InChIKey of 1-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-[3-methyl-4-(2-methylpropoxy)phenyl]urea?
The InChIKey is PKSXEVSIPUMRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2/c1-17(2)16-30-23-9-7-20(14-18(23)3)25-24(29)26-21-6-8-22-19(15-21)10-11-28(22)13-12-27(4)5/h6-11,14-15,17H,12-13,16H2,1-5H3,(H2,25,26,29).
What are the key properties of 1-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-[3-methyl-4-(2-methylpropoxy)phenyl]urea?
1-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-[3-methyl-4-(2-methylpropoxy)phenyl]urea has a molecular weight of 408.55 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-[3-methyl-4-(2-methylpropoxy)phenyl]urea is sourced from PubChem (CID 91561933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).