1-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]urea

C25H33N5O2 — CID 91231245

IUPAC1-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]urea
SMILESCC1CN(c2ccc(NC(=O)Nc3ccc4c(ccn4CCN(C)C)c3)cc2)CC(C)O1
InChIInChI=1S/C25H33N5O2/c1-18-16-30(17-19(2)32-18)23-8-5-21(6-9-23)26-25(31)27-22-7-10-24-20(15-22)11-12-29(24)14-13-28(3)4/h5-12,15,18-19H,13-14,16-17H2,1-4H3,(H2,26,27,31)
InChIKeyPPGNKVAPCLDIIU-UHFFFAOYSA-N
MW435.57 g/mol
LogP4.46
Rot. Bonds6

About 1-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]urea

1-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]urea (PubChem CID 91231245) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 1-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]urea
PubChem CID91231245
Molecular FormulaC25H33N5O2
Molecular Weight435.57 g/mol
Exact Mass435.26
IUPAC Name1-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]urea
SMILESCC1CN(c2ccc(NC(=O)Nc3ccc4c(ccn4CCN(C)C)c3)cc2)CC(C)O1
InChIInChI=1S/C25H33N5O2/c1-18-16-30(17-19(2)32-18)23-8-5-21(6-9-23)26-25(31)27-22-7-10-24-20(15-22)11-12-29(24)14-13-28(3)4/h5-12,15,18-19H,13-14,16-17H2,1-4H3,(H2,26,27,31)
InChIKeyPPGNKVAPCLDIIU-UHFFFAOYSA-N
XLogP4.46
TPSA61.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]urea?
The IUPAC name of 1-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]urea (CID 91231245) is 1-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]urea.
What is the SMILES notation for 1-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]urea?
The canonical SMILES for 1-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]urea is CC1CN(c2ccc(NC(=O)Nc3ccc4c(ccn4CCN(C)C)c3)cc2)CC(C)O1.
What is the InChIKey of 1-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]urea?
The InChIKey is PPGNKVAPCLDIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2/c1-18-16-30(17-19(2)32-18)23-8-5-21(6-9-23)26-25(31)27-22-7-10-24-20(15-22)11-12-29(24)14-13-28(3)4/h5-12,15,18-19H,13-14,16-17H2,1-4H3,(H2,26,27,31).
What are the key properties of 1-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]urea?
1-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]urea has a molecular weight of 435.57 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(dimethylamino)ethyl]indol-5-yl]-3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]urea is sourced from PubChem (CID 91231245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).