1-tert-butyl-3-[(1-methylindol-3-yl)methyl]urea

C15H21N3O — CID 110775093

IUPAC1-tert-butyl-3-[(1-methylindol-3-yl)methyl]urea
SMILESCn1cc(CNC(=O)NC(C)(C)C)c2ccccc21
InChIInChI=1S/C15H21N3O/c1-15(2,3)17-14(19)16-9-11-10-18(4)13-8-6-5-7-12(11)13/h5-8,10H,9H2,1-4H3,(H2,16,17,19)
InChIKeyUVMMOITYYVWUJT-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.78
Rot. Bonds2

About 1-tert-butyl-3-[(1-methylindol-3-yl)methyl]urea

1-tert-butyl-3-[(1-methylindol-3-yl)methyl]urea (PubChem CID 110775093) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-tert-butyl-3-[(1-methylindol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[(1-methylindol-3-yl)methyl]urea
PubChem CID110775093
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name1-tert-butyl-3-[(1-methylindol-3-yl)methyl]urea
SMILESCn1cc(CNC(=O)NC(C)(C)C)c2ccccc21
InChIInChI=1S/C15H21N3O/c1-15(2,3)17-14(19)16-9-11-10-18(4)13-8-6-5-7-12(11)13/h5-8,10H,9H2,1-4H3,(H2,16,17,19)
InChIKeyUVMMOITYYVWUJT-UHFFFAOYSA-N
XLogP2.78
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-2,2-dimethyl-N-[(1-methylindol-3-yl)methyl]propanamide
CID 115154655
2-(2-fluorophenyl)-N-[(1-methylindol-3-yl)methyl]acetamide
CID 110782275
N-[(1-methylindol-3-yl)methyl]-2-(propan-2-ylamino)acetamide
CID 115158236
tert-butyl N-[(1-methylindol-3-yl)methylamino]carbamate
CID 107236890
3-amino-2-methyl-N-[(1-methylindol-3-yl)methyl]propanamide
CID 115153662
N-(2-aminopropyl)-2-(1-methylindol-3-yl)acetamide
CID 110832860
N-(2-aminoethyl)-2-(1-methylindol-3-yl)acetamide
CID 82289252
2-(1-methylindol-3-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 4523425
N-[(1-methylindol-3-yl)methyl]-2-(2-methylphenoxy)acetamide
CID 110782279
2-(1-methylindol-3-yl)-N-propan-2-ylacetamide
CID 13010552
[2-methyl-2-(1-methylindol-3-yl)propyl]urea
CID 19756239
N-(2-methoxyethyl)-2-(1-methylindol-3-yl)acetamide
CID 3237946

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(1-methylindol-3-yl)methyl]urea?
The IUPAC name of 1-tert-butyl-3-[(1-methylindol-3-yl)methyl]urea (CID 110775093) is 1-tert-butyl-3-[(1-methylindol-3-yl)methyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[(1-methylindol-3-yl)methyl]urea?
The canonical SMILES for 1-tert-butyl-3-[(1-methylindol-3-yl)methyl]urea is Cn1cc(CNC(=O)NC(C)(C)C)c2ccccc21.
What is the InChIKey of 1-tert-butyl-3-[(1-methylindol-3-yl)methyl]urea?
The InChIKey is UVMMOITYYVWUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-15(2,3)17-14(19)16-9-11-10-18(4)13-8-6-5-7-12(11)13/h5-8,10H,9H2,1-4H3,(H2,16,17,19).
What are the key properties of 1-tert-butyl-3-[(1-methylindol-3-yl)methyl]urea?
1-tert-butyl-3-[(1-methylindol-3-yl)methyl]urea has a molecular weight of 259.35 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(1-methylindol-3-yl)methyl]urea is sourced from PubChem (CID 110775093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).