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

C27H39N5O — CID 91044427

IUPAC1-[4-(dibutylamino)phenyl]-3-[1-[2-(dimethylamino)ethyl]indol-5-yl]urea
SMILESCCCCN(CCCC)c1ccc(NC(=O)Nc2ccc3c(ccn3CCN(C)C)c2)cc1
InChIInChI=1S/C27H39N5O/c1-5-7-16-31(17-8-6-2)25-12-9-23(10-13-25)28-27(33)29-24-11-14-26-22(21-24)15-18-32(26)20-19-30(3)4/h9-15,18,21H,5-8,16-17,19-20H2,1-4H3,(H2,28,29,33)
InChIKeySNBBBEMJULOWDH-UHFFFAOYSA-N
MW449.64 g/mol
LogP6.25
Rot. Bonds12

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

1-[4-(dibutylamino)phenyl]-3-[1-[2-(dimethylamino)ethyl]indol-5-yl]urea (PubChem CID 91044427) has the molecular formula C27H39N5O and a molecular weight of 449.64 g/mol. Its IUPAC name is 1-[4-(dibutylamino)phenyl]-3-[1-[2-(dimethylamino)ethyl]indol-5-yl]urea.

Molecular Properties

Compound Name1-[4-(dibutylamino)phenyl]-3-[1-[2-(dimethylamino)ethyl]indol-5-yl]urea
PubChem CID91044427
Molecular FormulaC27H39N5O
Molecular Weight449.64 g/mol
Exact Mass449.32
IUPAC Name1-[4-(dibutylamino)phenyl]-3-[1-[2-(dimethylamino)ethyl]indol-5-yl]urea
SMILESCCCCN(CCCC)c1ccc(NC(=O)Nc2ccc3c(ccn3CCN(C)C)c2)cc1
InChIInChI=1S/C27H39N5O/c1-5-7-16-31(17-8-6-2)25-12-9-23(10-13-25)28-27(33)29-24-11-14-26-22(21-24)15-18-32(26)20-19-30(3)4/h9-15,18,21H,5-8,16-17,19-20H2,1-4H3,(H2,28,29,33)
InChIKeySNBBBEMJULOWDH-UHFFFAOYSA-N
XLogP6.25
TPSA52.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.64
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[4-(dibutylamino)phenyl]-3-[1-[2-(dimethylamino)ethyl]indol-5-yl]urea?
The IUPAC name of 1-[4-(dibutylamino)phenyl]-3-[1-[2-(dimethylamino)ethyl]indol-5-yl]urea (CID 91044427) is 1-[4-(dibutylamino)phenyl]-3-[1-[2-(dimethylamino)ethyl]indol-5-yl]urea.
What is the SMILES notation for 1-[4-(dibutylamino)phenyl]-3-[1-[2-(dimethylamino)ethyl]indol-5-yl]urea?
The canonical SMILES for 1-[4-(dibutylamino)phenyl]-3-[1-[2-(dimethylamino)ethyl]indol-5-yl]urea is CCCCN(CCCC)c1ccc(NC(=O)Nc2ccc3c(ccn3CCN(C)C)c2)cc1.
What is the InChIKey of 1-[4-(dibutylamino)phenyl]-3-[1-[2-(dimethylamino)ethyl]indol-5-yl]urea?
The InChIKey is SNBBBEMJULOWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O/c1-5-7-16-31(17-8-6-2)25-12-9-23(10-13-25)28-27(33)29-24-11-14-26-22(21-24)15-18-32(26)20-19-30(3)4/h9-15,18,21H,5-8,16-17,19-20H2,1-4H3,(H2,28,29,33).
What are the key properties of 1-[4-(dibutylamino)phenyl]-3-[1-[2-(dimethylamino)ethyl]indol-5-yl]urea?
1-[4-(dibutylamino)phenyl]-3-[1-[2-(dimethylamino)ethyl]indol-5-yl]urea has a molecular weight of 449.64 g/mol, XLogP of 6.25, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dibutylamino)phenyl]-3-[1-[2-(dimethylamino)ethyl]indol-5-yl]urea is sourced from PubChem (CID 91044427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).