1-(4-chloro-1H-indol-6-yl)-3-[(3-methyl-4-pyridinyl)methyl]urea

C16H15ClN4O — CID 155411835

IUPAC1-(4-chloro-1H-indol-6-yl)-3-[(3-methyl-4-pyridinyl)methyl]urea
SMILESCc1cnccc1CNC(=O)Nc1cc(Cl)c2cc[nH]c2c1
InChIInChI=1S/C16H15ClN4O/c1-10-8-18-4-2-11(10)9-20-16(22)21-12-6-14(17)13-3-5-19-15(13)7-12/h2-8,19H,9H2,1H3,(H2,20,21,22)
InChIKeyIPSHLIGJUFHWHG-UHFFFAOYSA-N
MW314.78 g/mol
LogP3.85
Rot. Bonds3

About 1-(4-chloro-1H-indol-6-yl)-3-[(3-methyl-4-pyridinyl)methyl]urea

1-(4-chloro-1H-indol-6-yl)-3-[(3-methyl-4-pyridinyl)methyl]urea (PubChem CID 155411835) has the molecular formula C16H15ClN4O and a molecular weight of 314.78 g/mol. Its IUPAC name is 1-(4-chloro-1H-indol-6-yl)-3-[(3-methyl-4-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-(4-chloro-1H-indol-6-yl)-3-[(3-methyl-4-pyridinyl)methyl]urea
PubChem CID155411835
Molecular FormulaC16H15ClN4O
Molecular Weight314.78 g/mol
Exact Mass314.09
IUPAC Name1-(4-chloro-1H-indol-6-yl)-3-[(3-methyl-4-pyridinyl)methyl]urea
SMILESCc1cnccc1CNC(=O)Nc1cc(Cl)c2cc[nH]c2c1
InChIInChI=1S/C16H15ClN4O/c1-10-8-18-4-2-11(10)9-20-16(22)21-12-6-14(17)13-3-5-19-15(13)7-12/h2-8,19H,9H2,1H3,(H2,20,21,22)
InChIKeyIPSHLIGJUFHWHG-UHFFFAOYSA-N
XLogP3.85
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.78
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1H-indol-6-yl)-3-[(3-methyl-4-pyridinyl)methyl]urea?
The IUPAC name of 1-(4-chloro-1H-indol-6-yl)-3-[(3-methyl-4-pyridinyl)methyl]urea (CID 155411835) is 1-(4-chloro-1H-indol-6-yl)-3-[(3-methyl-4-pyridinyl)methyl]urea.
What is the SMILES notation for 1-(4-chloro-1H-indol-6-yl)-3-[(3-methyl-4-pyridinyl)methyl]urea?
The canonical SMILES for 1-(4-chloro-1H-indol-6-yl)-3-[(3-methyl-4-pyridinyl)methyl]urea is Cc1cnccc1CNC(=O)Nc1cc(Cl)c2cc[nH]c2c1.
What is the InChIKey of 1-(4-chloro-1H-indol-6-yl)-3-[(3-methyl-4-pyridinyl)methyl]urea?
The InChIKey is IPSHLIGJUFHWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O/c1-10-8-18-4-2-11(10)9-20-16(22)21-12-6-14(17)13-3-5-19-15(13)7-12/h2-8,19H,9H2,1H3,(H2,20,21,22).
What are the key properties of 1-(4-chloro-1H-indol-6-yl)-3-[(3-methyl-4-pyridinyl)methyl]urea?
1-(4-chloro-1H-indol-6-yl)-3-[(3-methyl-4-pyridinyl)methyl]urea has a molecular weight of 314.78 g/mol, XLogP of 3.85, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1H-indol-6-yl)-3-[(3-methyl-4-pyridinyl)methyl]urea is sourced from PubChem (CID 155411835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).