[(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-chloro-3-hydroxyphenyl)methanone

C19H18ClNO2 — CID 67969132

IUPAC[(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-chloro-3-hydroxyphenyl)methanone
SMILESO=C(c1ccc(Cl)c(O)c1)N1CCC[C@H]2c3ccccc3C[C@H]21
InChIInChI=1S/C19H18ClNO2/c20-16-8-7-13(11-18(16)22)19(23)21-9-3-6-15-14-5-2-1-4-12(14)10-17(15)21/h1-2,4-5,7-8,11,15,17,22H,3,6,9-10H2/t15-,17+/m0/s1
InChIKeyALHIQLXEDHIVKE-DOTOQJQBSA-N
MW327.81 g/mol
LogP3.99
Rot. Bonds1

About [(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-chloro-3-hydroxyphenyl)methanone

[(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-chloro-3-hydroxyphenyl)methanone (PubChem CID 67969132) has the molecular formula C19H18ClNO2 and a molecular weight of 327.81 g/mol. Its IUPAC name is [(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-chloro-3-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-chloro-3-hydroxyphenyl)methanone
PubChem CID67969132
Molecular FormulaC19H18ClNO2
Molecular Weight327.81 g/mol
Exact Mass327.10
IUPAC Name[(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-chloro-3-hydroxyphenyl)methanone
SMILESO=C(c1ccc(Cl)c(O)c1)N1CCC[C@H]2c3ccccc3C[C@H]21
InChIInChI=1S/C19H18ClNO2/c20-16-8-7-13(11-18(16)22)19(23)21-9-3-6-15-14-5-2-1-4-12(14)10-17(15)21/h1-2,4-5,7-8,11,15,17,22H,3,6,9-10H2/t15-,17+/m0/s1
InChIKeyALHIQLXEDHIVKE-DOTOQJQBSA-N
XLogP3.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-chloro-3-hydroxyphenyl)methanone with MolForge

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Related Compounds

[(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-hydroxy-3-methylphenyl)methanone
CID 67223770
[(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-amino-3-fluorophenyl)methanone
CID 67224118
[(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(1H-indol-5-yl)methanone
CID 67224579
2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl-(2-amino-3H-benzimidazol-5-yl)methanone
CID 67969150
2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl-(2-methyl-3H-benzimidazol-5-yl)methanone
CID 67223557
[(4aS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 58294448
[(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(1,2-dihydroquinoxalin-6-yl)methanone
CID 141297422
[(4aS,10bR)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3,5-dichloro-4-hydroxyphenyl)methanone
CID 86654134
[(4aS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(4-amino-3-chlorophenyl)methanone
CID 58294602
[(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-imidazo[1,2-a]pyridin-7-ylmethanone
CID 67223182
2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl-(2-amino-1,3-benzothiazol-6-yl)methanone
CID 76744261
1-[(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone
CID 87305683

Frequently Asked Questions

What is the IUPAC name of [(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-chloro-3-hydroxyphenyl)methanone?
The IUPAC name of [(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-chloro-3-hydroxyphenyl)methanone (CID 67969132) is [(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-chloro-3-hydroxyphenyl)methanone.
What is the SMILES notation for [(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-chloro-3-hydroxyphenyl)methanone?
The canonical SMILES for [(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-chloro-3-hydroxyphenyl)methanone is O=C(c1ccc(Cl)c(O)c1)N1CCC[C@H]2c3ccccc3C[C@H]21.
What is the InChIKey of [(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-chloro-3-hydroxyphenyl)methanone?
The InChIKey is ALHIQLXEDHIVKE-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H18ClNO2/c20-16-8-7-13(11-18(16)22)19(23)21-9-3-6-15-14-5-2-1-4-12(14)10-17(15)21/h1-2,4-5,7-8,11,15,17,22H,3,6,9-10H2/t15-,17+/m0/s1.
What are the key properties of [(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-chloro-3-hydroxyphenyl)methanone?
[(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-chloro-3-hydroxyphenyl)methanone has a molecular weight of 327.81 g/mol, XLogP of 3.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-chloro-3-hydroxyphenyl)methanone is sourced from PubChem (CID 67969132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).