1-[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]-3-(pyridin-2-ylmethyl)urea

C16H16ClN3O — CID 94594424

IUPAC1-[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]-3-(pyridin-2-ylmethyl)urea
SMILESO=C(NCc1ccccn1)N[C@H]1CCc2cc(Cl)ccc21
InChIInChI=1S/C16H16ClN3O/c17-12-5-6-14-11(9-12)4-7-15(14)20-16(21)19-10-13-3-1-2-8-18-13/h1-3,5-6,8-9,15H,4,7,10H2,(H2,19,20,21)/t15-/m0/s1
InChIKeyUGHBELWBFPVUOP-HNNXBMFYSA-N
MW301.78 g/mol
LogP3.22
Rot. Bonds3

About 1-[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]-3-(pyridin-2-ylmethyl)urea

1-[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]-3-(pyridin-2-ylmethyl)urea (PubChem CID 94594424) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is 1-[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]-3-(pyridin-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]-3-(pyridin-2-ylmethyl)urea
PubChem CID94594424
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC Name1-[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]-3-(pyridin-2-ylmethyl)urea
SMILESO=C(NCc1ccccn1)N[C@H]1CCc2cc(Cl)ccc21
InChIInChI=1S/C16H16ClN3O/c17-12-5-6-14-11(9-12)4-7-15(14)20-16(21)19-10-13-3-1-2-8-18-13/h1-3,5-6,8-9,15H,4,7,10H2,(H2,19,20,21)/t15-/m0/s1
InChIKeyUGHBELWBFPVUOP-HNNXBMFYSA-N
XLogP3.22
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-[(3-pyrazol-1-ylphenyl)methyl]urea
CID 86966975
1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111505258
1-amino-N-(5-chloro-2,3-dihydro-1H-inden-1-yl)cyclopropane-1-carboxamide
CID 91645508
2-amino-N-(5-chloro-2,3-dihydro-1H-inden-1-yl)acetamide
CID 119300808
1-(2,3-dimethylcyclohexyl)-3-(pyridin-2-ylmethyl)urea
CID 47125969
1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111454831
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-(2,3-dihydro-1H-inden-1-yl)urea
CID 110887524
1-amino-N-(5-chloro-2,3-dihydro-1H-inden-1-yl)cyclopentane-1-carboxamide
CID 119300818
1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-[2-[4-(difluoromethoxy)phenyl]ethyl]urea
CID 60580757
N-(5-chloro-2,3-dihydro-1H-inden-1-yl)-2-hydroxy-3-methylbenzamide
CID 155283136
2-(4-chloro-2-methylphenyl)-N-(pyridin-2-ylmethyl)acetamide
CID 67968189
(2S)-2-amino-N-(5-chloro-2,3-dihydro-1H-inden-1-yl)propanamide;hydrochloride
CID 119300803

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]-3-(pyridin-2-ylmethyl)urea?
The IUPAC name of 1-[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]-3-(pyridin-2-ylmethyl)urea (CID 94594424) is 1-[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]-3-(pyridin-2-ylmethyl)urea.
What is the SMILES notation for 1-[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]-3-(pyridin-2-ylmethyl)urea?
The canonical SMILES for 1-[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]-3-(pyridin-2-ylmethyl)urea is O=C(NCc1ccccn1)N[C@H]1CCc2cc(Cl)ccc21.
What is the InChIKey of 1-[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]-3-(pyridin-2-ylmethyl)urea?
The InChIKey is UGHBELWBFPVUOP-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H16ClN3O/c17-12-5-6-14-11(9-12)4-7-15(14)20-16(21)19-10-13-3-1-2-8-18-13/h1-3,5-6,8-9,15H,4,7,10H2,(H2,19,20,21)/t15-/m0/s1.
What are the key properties of 1-[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]-3-(pyridin-2-ylmethyl)urea?
1-[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]-3-(pyridin-2-ylmethyl)urea has a molecular weight of 301.78 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]-3-(pyridin-2-ylmethyl)urea is sourced from PubChem (CID 94594424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).