1-[(2S)-butan-2-yl]-3-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]urea

C17H25N3O — CID 95557957

IUPAC1-[(2S)-butan-2-yl]-3-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]urea
SMILESCC[C@H](C)NC(=O)NCc1cc(C)cc2c(C)c(C)[nH]c12
InChIInChI=1S/C17H25N3O/c1-6-11(3)19-17(21)18-9-14-7-10(2)8-15-12(4)13(5)20-16(14)15/h7-8,11,20H,6,9H2,1-5H3,(H2,18,19,21)/t11-/m0/s1
InChIKeyAXINONGOGLHRBU-NSHDSACASA-N
MW287.41 g/mol
LogP3.69
Rot. Bonds4

About 1-[(2S)-butan-2-yl]-3-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]urea

1-[(2S)-butan-2-yl]-3-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]urea (PubChem CID 95557957) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-3-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]urea.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-3-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]urea
PubChem CID95557957
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name1-[(2S)-butan-2-yl]-3-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]urea
SMILESCC[C@H](C)NC(=O)NCc1cc(C)cc2c(C)c(C)[nH]c12
InChIInChI=1S/C17H25N3O/c1-6-11(3)19-17(21)18-9-14-7-10(2)8-15-12(4)13(5)20-16(14)15/h7-8,11,20H,6,9H2,1-5H3,(H2,18,19,21)/t11-/m0/s1
InChIKeyAXINONGOGLHRBU-NSHDSACASA-N
XLogP3.69
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-3-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]urea?
The IUPAC name of 1-[(2S)-butan-2-yl]-3-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]urea (CID 95557957) is 1-[(2S)-butan-2-yl]-3-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]urea.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-3-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]urea?
The canonical SMILES for 1-[(2S)-butan-2-yl]-3-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]urea is CC[C@H](C)NC(=O)NCc1cc(C)cc2c(C)c(C)[nH]c12.
What is the InChIKey of 1-[(2S)-butan-2-yl]-3-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]urea?
The InChIKey is AXINONGOGLHRBU-NSHDSACASA-N. The full InChI is InChI=1S/C17H25N3O/c1-6-11(3)19-17(21)18-9-14-7-10(2)8-15-12(4)13(5)20-16(14)15/h7-8,11,20H,6,9H2,1-5H3,(H2,18,19,21)/t11-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-3-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]urea?
1-[(2S)-butan-2-yl]-3-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]urea has a molecular weight of 287.41 g/mol, XLogP of 3.69, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-3-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]urea is sourced from PubChem (CID 95557957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).