1-(3-hexyl-1,2-dimethylindol-5-yl)-1-pyridin-3-ylurea

C22H28N4O — CID 174374661

IUPAC1-(3-hexyl-1,2-dimethylindol-5-yl)-1-pyridin-3-ylurea
SMILESCCCCCCc1c(C)n(C)c2ccc(N(C(N)=O)c3cccnc3)cc12
InChIInChI=1S/C22H28N4O/c1-4-5-6-7-10-19-16(2)25(3)21-12-11-17(14-20(19)21)26(22(23)27)18-9-8-13-24-15-18/h8-9,11-15H,4-7,10H2,1-3H3,(H2,23,27)
InChIKeyKDOLQAIJZKRSLU-UHFFFAOYSA-N
MW364.49 g/mol
LogP5.22
Rot. Bonds7

About 1-(3-hexyl-1,2-dimethylindol-5-yl)-1-pyridin-3-ylurea

1-(3-hexyl-1,2-dimethylindol-5-yl)-1-pyridin-3-ylurea (PubChem CID 174374661) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is 1-(3-hexyl-1,2-dimethylindol-5-yl)-1-pyridin-3-ylurea.

Molecular Properties

Compound Name1-(3-hexyl-1,2-dimethylindol-5-yl)-1-pyridin-3-ylurea
PubChem CID174374661
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name1-(3-hexyl-1,2-dimethylindol-5-yl)-1-pyridin-3-ylurea
SMILESCCCCCCc1c(C)n(C)c2ccc(N(C(N)=O)c3cccnc3)cc12
InChIInChI=1S/C22H28N4O/c1-4-5-6-7-10-19-16(2)25(3)21-12-11-17(14-20(19)21)26(22(23)27)18-9-8-13-24-15-18/h8-9,11-15H,4-7,10H2,1-3H3,(H2,23,27)
InChIKeyKDOLQAIJZKRSLU-UHFFFAOYSA-N
XLogP5.22
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.49
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hexyl-1,2-dimethylindol-5-yl)-1-pyridin-3-ylurea?
The IUPAC name of 1-(3-hexyl-1,2-dimethylindol-5-yl)-1-pyridin-3-ylurea (CID 174374661) is 1-(3-hexyl-1,2-dimethylindol-5-yl)-1-pyridin-3-ylurea.
What is the SMILES notation for 1-(3-hexyl-1,2-dimethylindol-5-yl)-1-pyridin-3-ylurea?
The canonical SMILES for 1-(3-hexyl-1,2-dimethylindol-5-yl)-1-pyridin-3-ylurea is CCCCCCc1c(C)n(C)c2ccc(N(C(N)=O)c3cccnc3)cc12.
What is the InChIKey of 1-(3-hexyl-1,2-dimethylindol-5-yl)-1-pyridin-3-ylurea?
The InChIKey is KDOLQAIJZKRSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O/c1-4-5-6-7-10-19-16(2)25(3)21-12-11-17(14-20(19)21)26(22(23)27)18-9-8-13-24-15-18/h8-9,11-15H,4-7,10H2,1-3H3,(H2,23,27).
What are the key properties of 1-(3-hexyl-1,2-dimethylindol-5-yl)-1-pyridin-3-ylurea?
1-(3-hexyl-1,2-dimethylindol-5-yl)-1-pyridin-3-ylurea has a molecular weight of 364.49 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hexyl-1,2-dimethylindol-5-yl)-1-pyridin-3-ylurea is sourced from PubChem (CID 174374661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).