1-[(2-methyl-1H-indol-5-yl)methyl]-3-phenylurea

C17H17N3O — CID 5128834

IUPAC1-[(2-methyl-1H-indol-5-yl)methyl]-3-phenylurea
SMILESCc1cc2cc(CNC(=O)Nc3ccccc3)ccc2[nH]1
InChIInChI=1S/C17H17N3O/c1-12-9-14-10-13(7-8-16(14)19-12)11-18-17(21)20-15-5-3-2-4-6-15/h2-10,19H,11H2,1H3,(H2,18,20,21)
InChIKeyNNLXUOHCCNJYIT-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.80
Rot. Bonds3

About 1-[(2-methyl-1H-indol-5-yl)methyl]-3-phenylurea

1-[(2-methyl-1H-indol-5-yl)methyl]-3-phenylurea (PubChem CID 5128834) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-[(2-methyl-1H-indol-5-yl)methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[(2-methyl-1H-indol-5-yl)methyl]-3-phenylurea
PubChem CID5128834
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name1-[(2-methyl-1H-indol-5-yl)methyl]-3-phenylurea
SMILESCc1cc2cc(CNC(=O)Nc3ccccc3)ccc2[nH]1
InChIInChI=1S/C17H17N3O/c1-12-9-14-10-13(7-8-16(14)19-12)11-18-17(21)20-15-5-3-2-4-6-15/h2-10,19H,11H2,1H3,(H2,18,20,21)
InChIKeyNNLXUOHCCNJYIT-UHFFFAOYSA-N
XLogP3.80
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-1H-indol-5-yl)methyl]-3-phenylurea?
The IUPAC name of 1-[(2-methyl-1H-indol-5-yl)methyl]-3-phenylurea (CID 5128834) is 1-[(2-methyl-1H-indol-5-yl)methyl]-3-phenylurea.
What is the SMILES notation for 1-[(2-methyl-1H-indol-5-yl)methyl]-3-phenylurea?
The canonical SMILES for 1-[(2-methyl-1H-indol-5-yl)methyl]-3-phenylurea is Cc1cc2cc(CNC(=O)Nc3ccccc3)ccc2[nH]1.
What is the InChIKey of 1-[(2-methyl-1H-indol-5-yl)methyl]-3-phenylurea?
The InChIKey is NNLXUOHCCNJYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-12-9-14-10-13(7-8-16(14)19-12)11-18-17(21)20-15-5-3-2-4-6-15/h2-10,19H,11H2,1H3,(H2,18,20,21).
What are the key properties of 1-[(2-methyl-1H-indol-5-yl)methyl]-3-phenylurea?
1-[(2-methyl-1H-indol-5-yl)methyl]-3-phenylurea has a molecular weight of 279.34 g/mol, XLogP of 3.80, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-1H-indol-5-yl)methyl]-3-phenylurea is sourced from PubChem (CID 5128834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).