3-amino-1-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]urea

C13H18N4O — CID 115193047

IUPAC3-amino-1-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]urea
SMILESCc1[nH]c2ccccc2c1CCN(C)C(=O)NN
InChIInChI=1S/C13H18N4O/c1-9-10(7-8-17(2)13(18)16-14)11-5-3-4-6-12(11)15-9/h3-6,15H,7-8,14H2,1-2H3,(H,16,18)
InChIKeyQYPIGZHZSSIXGP-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.53
Rot. Bonds3

About 3-amino-1-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]urea

3-amino-1-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]urea (PubChem CID 115193047) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-amino-1-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]urea.

Molecular Properties

Compound Name3-amino-1-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]urea
PubChem CID115193047
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name3-amino-1-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]urea
SMILESCc1[nH]c2ccccc2c1CCN(C)C(=O)NN
InChIInChI=1S/C13H18N4O/c1-9-10(7-8-17(2)13(18)16-14)11-5-3-4-6-12(11)15-9/h3-6,15H,7-8,14H2,1-2H3,(H,16,18)
InChIKeyQYPIGZHZSSIXGP-UHFFFAOYSA-N
XLogP1.53
TPSA74.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]ethanethiol
CID 115224373
4-[methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]butan-1-ol
CID 115217891
2-(2-methyl-1H-indol-3-yl)-N,N-bis(phosphanyl)ethanamine
CID 144501748
2-(2-methyl-1H-indol-3-yl)ethylcarbamic acid
CID 115171128
methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]cyanamide
CID 117043501
3-[methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]propanenitrile
CID 115231231
5-(2-methyl-1H-indol-3-yl)pentan-2-one
CID 116927762
methyl 4-(2-methyl-1H-indol-3-yl)butanoate
CID 10609557
4-[(2-methyl-1H-indol-3-yl)methyl]benzohydrazide
CID 144880058
bis(2-(2-methyl-1H-indol-3-yl)ethanamine);hydrochloride
CID 169440945
2-methyl-N-[2-(2-methyl-1H-indol-3-yl)ethyl]propanamide
CID 110789053
N-[2-(2-methyl-1H-indol-3-yl)ethyl]propanamide
CID 110789052

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]urea?
The IUPAC name of 3-amino-1-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]urea (CID 115193047) is 3-amino-1-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]urea.
What is the SMILES notation for 3-amino-1-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]urea?
The canonical SMILES for 3-amino-1-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]urea is Cc1[nH]c2ccccc2c1CCN(C)C(=O)NN.
What is the InChIKey of 3-amino-1-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]urea?
The InChIKey is QYPIGZHZSSIXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-9-10(7-8-17(2)13(18)16-14)11-5-3-4-6-12(11)15-9/h3-6,15H,7-8,14H2,1-2H3,(H,16,18).
What are the key properties of 3-amino-1-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]urea?
3-amino-1-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]urea has a molecular weight of 246.31 g/mol, XLogP of 1.53, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]urea is sourced from PubChem (CID 115193047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).