1-tert-butyl-3-[(2-methyl-1H-indol-5-yl)methyl]urea

C15H21N3O — CID 110668194

IUPAC1-tert-butyl-3-[(2-methyl-1H-indol-5-yl)methyl]urea
SMILESCc1cc2cc(CNC(=O)NC(C)(C)C)ccc2[nH]1
InChIInChI=1S/C15H21N3O/c1-10-7-12-8-11(5-6-13(12)17-10)9-16-14(19)18-15(2,3)4/h5-8,17H,9H2,1-4H3,(H2,16,18,19)
InChIKeyYYYKPSBZVBUZIS-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.07
Rot. Bonds2

About 1-tert-butyl-3-[(2-methyl-1H-indol-5-yl)methyl]urea

1-tert-butyl-3-[(2-methyl-1H-indol-5-yl)methyl]urea (PubChem CID 110668194) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-tert-butyl-3-[(2-methyl-1H-indol-5-yl)methyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[(2-methyl-1H-indol-5-yl)methyl]urea
PubChem CID110668194
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name1-tert-butyl-3-[(2-methyl-1H-indol-5-yl)methyl]urea
SMILESCc1cc2cc(CNC(=O)NC(C)(C)C)ccc2[nH]1
InChIInChI=1S/C15H21N3O/c1-10-7-12-8-11(5-6-13(12)17-10)9-16-14(19)18-15(2,3)4/h5-8,17H,9H2,1-4H3,(H2,16,18,19)
InChIKeyYYYKPSBZVBUZIS-UHFFFAOYSA-N
XLogP3.07
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Analyze 1-tert-butyl-3-[(2-methyl-1H-indol-5-yl)methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-methyl-1H-indol-5-yl)methylcarbamic acid
CID 118078535
(2R)-2-chloro-N-[(2-methyl-1H-indol-5-yl)methyl]propanamide
CID 7158869
4-fluoro-N-[(2-methyl-1H-indol-5-yl)methyl]benzamide
CID 5096418
2,2-dimethyl-N-[2-(2-methyl-1H-indol-5-yl)ethyl]propanamide
CID 110734611
N-[(2-methyl-1H-indol-5-yl)methyl]-2-oxo-1H-pyridine-4-carboxamide
CID 138042465
1-tert-butyl-3-[(4-fluorophenyl)methyl]urea
CID 59397344
1,2-dimethyl-3-[(2-methyl-1H-indol-5-yl)methyl]guanidine
CID 166192902
2,4-dichloro-N-[(2-methyl-1H-indol-5-yl)methyl]benzamide
CID 5096662
3-chloro-N-[(2-methyl-1H-indol-5-yl)methyl]benzamide
CID 5096420
2-methyl-1-(2-methyl-1H-indol-5-yl)propan-2-ol
CID 117204563
2-methoxy-N-[(2-methyl-1H-indol-5-yl)methyl]benzamide
CID 4549485
(E)-2-methyl-N-[(2-methyl-1H-indol-5-yl)methyl]-3-phenylprop-2-enamide
CID 110425618

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(2-methyl-1H-indol-5-yl)methyl]urea?
The IUPAC name of 1-tert-butyl-3-[(2-methyl-1H-indol-5-yl)methyl]urea (CID 110668194) is 1-tert-butyl-3-[(2-methyl-1H-indol-5-yl)methyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[(2-methyl-1H-indol-5-yl)methyl]urea?
The canonical SMILES for 1-tert-butyl-3-[(2-methyl-1H-indol-5-yl)methyl]urea is Cc1cc2cc(CNC(=O)NC(C)(C)C)ccc2[nH]1.
What is the InChIKey of 1-tert-butyl-3-[(2-methyl-1H-indol-5-yl)methyl]urea?
The InChIKey is YYYKPSBZVBUZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-10-7-12-8-11(5-6-13(12)17-10)9-16-14(19)18-15(2,3)4/h5-8,17H,9H2,1-4H3,(H2,16,18,19).
What are the key properties of 1-tert-butyl-3-[(2-methyl-1H-indol-5-yl)methyl]urea?
1-tert-butyl-3-[(2-methyl-1H-indol-5-yl)methyl]urea has a molecular weight of 259.35 g/mol, XLogP of 3.07, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(2-methyl-1H-indol-5-yl)methyl]urea is sourced from PubChem (CID 110668194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).