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

C12H15N3O — CID 115169132

IUPAC1-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]urea
SMILESCNC(=O)NCc1c(C)[nH]c2ccccc12
InChIInChI=1S/C12H15N3O/c1-8-10(7-14-12(16)13-2)9-5-3-4-6-11(9)15-8/h3-6,15H,7H2,1-2H3,(H2,13,14,16)
InChIKeyQUFDYBYOPOSFMQ-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.91
Rot. Bonds2

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

1-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]urea (PubChem CID 115169132) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 1-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]urea
PubChem CID115169132
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name1-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]urea
SMILESCNC(=O)NCc1c(C)[nH]c2ccccc12
InChIInChI=1S/C12H15N3O/c1-8-10(7-14-12(16)13-2)9-5-3-4-6-11(9)15-8/h3-6,15H,7H2,1-2H3,(H2,13,14,16)
InChIKeyQUFDYBYOPOSFMQ-UHFFFAOYSA-N
XLogP1.91
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.91
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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Related Compounds

1-[(2-methyl-1H-indol-3-yl)methyl]-3-propylurea
CID 110775099
methyl N-[(2-methyl-1H-indol-3-yl)methyl]carbamate
CID 110782329
phenyl N-[(2-methyl-1H-indol-3-yl)methyl]carbamate
CID 110782331
4-amino-N-[(2-methyl-1H-indol-3-yl)methyl]butanamide
CID 115155288
N-[(2-methyl-1H-indol-3-yl)methyl]-2-phenoxyacetamide
CID 110782317
N-[(2-methyl-1H-indol-3-yl)methyl]thiophene-2-carboxamide
CID 110782300
2-(cyclopropylamino)-N-[(2-methyl-1H-indol-3-yl)methyl]acetamide
CID 115158454
2-(hydroxymethyl)-N-[(2-methyl-1H-indol-3-yl)methyl]butanamide
CID 115186562
2-(2-methyl-1H-indol-3-yl)ethylcarbamic acid
CID 115171128
5-bromo-N-[(2-methyl-1H-indol-3-yl)methyl]furan-2-carboxamide
CID 110794088
N-[(2-methyl-1H-indol-3-yl)methyl]pyrazine-2-carboxamide
CID 110794075
N-methyl-N'-[(2-methyl-1H-indol-3-yl)methyl]ethane-1,2-diamine
CID 115195851

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]urea?
The IUPAC name of 1-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]urea (CID 115169132) is 1-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]urea.
What is the SMILES notation for 1-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]urea?
The canonical SMILES for 1-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]urea is CNC(=O)NCc1c(C)[nH]c2ccccc12.
What is the InChIKey of 1-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]urea?
The InChIKey is QUFDYBYOPOSFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-8-10(7-14-12(16)13-2)9-5-3-4-6-11(9)15-8/h3-6,15H,7H2,1-2H3,(H2,13,14,16).
What are the key properties of 1-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]urea?
1-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]urea has a molecular weight of 217.27 g/mol, XLogP of 1.91, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]urea is sourced from PubChem (CID 115169132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).