3-tert-butyl-1-(1H-indol-3-ylmethyl)-1-methylurea

C15H21N3O — CID 110749012

IUPAC3-tert-butyl-1-(1H-indol-3-ylmethyl)-1-methylurea
SMILESCN(Cc1c[nH]c2ccccc12)C(=O)NC(C)(C)C
InChIInChI=1S/C15H21N3O/c1-15(2,3)17-14(19)18(4)10-11-9-16-13-8-6-5-7-12(11)13/h5-9,16H,10H2,1-4H3,(H,17,19)
InChIKeyPVNLMNFNFFGAHM-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.11
Rot. Bonds2

About 3-tert-butyl-1-(1H-indol-3-ylmethyl)-1-methylurea

3-tert-butyl-1-(1H-indol-3-ylmethyl)-1-methylurea (PubChem CID 110749012) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-tert-butyl-1-(1H-indol-3-ylmethyl)-1-methylurea.

Molecular Properties

Compound Name3-tert-butyl-1-(1H-indol-3-ylmethyl)-1-methylurea
PubChem CID110749012
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name3-tert-butyl-1-(1H-indol-3-ylmethyl)-1-methylurea
SMILESCN(Cc1c[nH]c2ccccc12)C(=O)NC(C)(C)C
InChIInChI=1S/C15H21N3O/c1-15(2,3)17-14(19)18(4)10-11-9-16-13-8-6-5-7-12(11)13/h5-9,16H,10H2,1-4H3,(H,17,19)
InChIKeyPVNLMNFNFFGAHM-UHFFFAOYSA-N
XLogP3.11
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

methyl 2-[1H-indol-3-ylmethyl(methyl)amino]-2-oxoacetate
CID 115142476
N'-(1H-indol-3-ylmethyl)-N'-methyloxamide
CID 115191974
3-cyclohexyl-1-(1H-indol-3-ylmethyl)-1-methylurea
CID 110749007
N-tert-butyl-2-[2-(1H-indol-3-yl)ethylamino]acetamide
CID 109002301
1-amino-N-(1H-indol-3-ylmethyl)-N-methylcyclopropane-1-carboxamide
CID 115189880
3-[tert-butyl(1H-indol-3-ylmethyl)amino]propanoic acid
CID 65058425
N-[2-(tert-butylamino)-2-oxoethyl]-4-(1H-indol-3-yl)butanamide
CID 51222112
N-[1-(1H-indol-3-yl)-2-methylpropan-2-yl]acetamide
CID 113086281
2-[1H-indol-3-ylmethyl(methyl)amino]acetamide
CID 115259992
N-(2-hydroxy-2-methylpropyl)-4-(1H-indol-3-yl)-N-methylbutanamide
CID 79270948
benzene;2-(dimethylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid
CID 174391418
(2S)-2-amino-N-[2-(tert-butylamino)-2-oxoethyl]-3-(1H-indol-3-yl)propanamide
CID 119956154

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(1H-indol-3-ylmethyl)-1-methylurea?
The IUPAC name of 3-tert-butyl-1-(1H-indol-3-ylmethyl)-1-methylurea (CID 110749012) is 3-tert-butyl-1-(1H-indol-3-ylmethyl)-1-methylurea.
What is the SMILES notation for 3-tert-butyl-1-(1H-indol-3-ylmethyl)-1-methylurea?
The canonical SMILES for 3-tert-butyl-1-(1H-indol-3-ylmethyl)-1-methylurea is CN(Cc1c[nH]c2ccccc12)C(=O)NC(C)(C)C.
What is the InChIKey of 3-tert-butyl-1-(1H-indol-3-ylmethyl)-1-methylurea?
The InChIKey is PVNLMNFNFFGAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-15(2,3)17-14(19)18(4)10-11-9-16-13-8-6-5-7-12(11)13/h5-9,16H,10H2,1-4H3,(H,17,19).
What are the key properties of 3-tert-butyl-1-(1H-indol-3-ylmethyl)-1-methylurea?
3-tert-butyl-1-(1H-indol-3-ylmethyl)-1-methylurea has a molecular weight of 259.35 g/mol, XLogP of 3.11, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(1H-indol-3-ylmethyl)-1-methylurea is sourced from PubChem (CID 110749012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).