1-(4-bromo-2,3-dihydro-1H-inden-1-yl)-3-(pyridin-3-ylmethyl)urea

C16H16BrN3O — CID 56824357

IUPAC1-(4-bromo-2,3-dihydro-1H-inden-1-yl)-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)NC1CCc2c(Br)cccc21
InChIInChI=1S/C16H16BrN3O/c17-14-5-1-4-13-12(14)6-7-15(13)20-16(21)19-10-11-3-2-8-18-9-11/h1-5,8-9,15H,6-7,10H2,(H2,19,20,21)
InChIKeyOGXCYNPNVWIGMH-UHFFFAOYSA-N
MW346.23 g/mol
LogP3.33
Rot. Bonds3

About 1-(4-bromo-2,3-dihydro-1H-inden-1-yl)-3-(pyridin-3-ylmethyl)urea

1-(4-bromo-2,3-dihydro-1H-inden-1-yl)-3-(pyridin-3-ylmethyl)urea (PubChem CID 56824357) has the molecular formula C16H16BrN3O and a molecular weight of 346.23 g/mol. Its IUPAC name is 1-(4-bromo-2,3-dihydro-1H-inden-1-yl)-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-(4-bromo-2,3-dihydro-1H-inden-1-yl)-3-(pyridin-3-ylmethyl)urea
PubChem CID56824357
Molecular FormulaC16H16BrN3O
Molecular Weight346.23 g/mol
Exact Mass345.05
IUPAC Name1-(4-bromo-2,3-dihydro-1H-inden-1-yl)-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)NC1CCc2c(Br)cccc21
InChIInChI=1S/C16H16BrN3O/c17-14-5-1-4-13-12(14)6-7-15(13)20-16(21)19-10-11-3-2-8-18-9-11/h1-5,8-9,15H,6-7,10H2,(H2,19,20,21)
InChIKeyOGXCYNPNVWIGMH-UHFFFAOYSA-N
XLogP3.33
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1R,3S)-3-(pyridin-3-ylmethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106324252
3-bromo-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
CID 107517841
1-(2,3-dihydro-1H-inden-1-yl)-3-(pyridin-3-ylmethyl)thiourea
CID 23738634
1-(4-chloro-2,3-dihydro-1H-inden-1-yl)-3-[(1-phenylpyrazol-4-yl)methyl]urea
CID 71886534
1-(1-adamantylmethyl)-3-(pyridin-3-ylmethyl)urea
CID 108870288
N-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide
CID 94198155
1-[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-3-(pyridin-3-ylmethyl)urea
CID 56787564
N'-[(1R,2R)-2-methylcyclohexyl]-N-(pyridin-3-ylmethyl)oxamide
CID 124605662
1-[(1R)-1-(2-bromophenyl)ethyl]-3-(pyridin-3-ylmethyl)urea
CID 33252364
N-(pyridin-3-ylmethyl)cyclobutanecarboxamide
CID 25236359
N-(pyridin-3-ylmethyl)cyclopentanecarboxamide
CID 595870
1-[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[2-(3-methyl-4-pyridinyl)ethyl]urea
CID 97242744

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,3-dihydro-1H-inden-1-yl)-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-(4-bromo-2,3-dihydro-1H-inden-1-yl)-3-(pyridin-3-ylmethyl)urea (CID 56824357) is 1-(4-bromo-2,3-dihydro-1H-inden-1-yl)-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-(4-bromo-2,3-dihydro-1H-inden-1-yl)-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-(4-bromo-2,3-dihydro-1H-inden-1-yl)-3-(pyridin-3-ylmethyl)urea is O=C(NCc1cccnc1)NC1CCc2c(Br)cccc21.
What is the InChIKey of 1-(4-bromo-2,3-dihydro-1H-inden-1-yl)-3-(pyridin-3-ylmethyl)urea?
The InChIKey is OGXCYNPNVWIGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O/c17-14-5-1-4-13-12(14)6-7-15(13)20-16(21)19-10-11-3-2-8-18-9-11/h1-5,8-9,15H,6-7,10H2,(H2,19,20,21).
What are the key properties of 1-(4-bromo-2,3-dihydro-1H-inden-1-yl)-3-(pyridin-3-ylmethyl)urea?
1-(4-bromo-2,3-dihydro-1H-inden-1-yl)-3-(pyridin-3-ylmethyl)urea has a molecular weight of 346.23 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,3-dihydro-1H-inden-1-yl)-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 56824357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).