[(4aR,9aS)-6-hydroxy-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-indol-6-yl)methanone

C21H20N2O2 — CID 58294515

IUPAC[(4aR,9aS)-6-hydroxy-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-indol-6-yl)methanone
SMILESO=C(c1ccc2c(c1)N=CC2)N1CCC[C@@H]2c3cc(O)ccc3C[C@@H]21
InChIInChI=1S/C21H20N2O2/c24-16-6-5-14-11-20-17(18(14)12-16)2-1-9-23(20)21(25)15-4-3-13-7-8-22-19(13)10-15/h3-6,8,10,12,17,20,24H,1-2,7,9,11H2/t17-,20+/m1/s1
InChIKeyHMVODFGCPIJQQR-XLIONFOSSA-N
MW332.40 g/mol
LogP3.60
Rot. Bonds1

About [(4aR,9aS)-6-hydroxy-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-indol-6-yl)methanone

[(4aR,9aS)-6-hydroxy-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-indol-6-yl)methanone (PubChem CID 58294515) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is [(4aR,9aS)-6-hydroxy-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-indol-6-yl)methanone.

Molecular Properties

Compound Name[(4aR,9aS)-6-hydroxy-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-indol-6-yl)methanone
PubChem CID58294515
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name[(4aR,9aS)-6-hydroxy-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-indol-6-yl)methanone
SMILESO=C(c1ccc2c(c1)N=CC2)N1CCC[C@@H]2c3cc(O)ccc3C[C@@H]21
InChIInChI=1S/C21H20N2O2/c24-16-6-5-14-11-20-17(18(14)12-16)2-1-9-23(20)21(25)15-4-3-13-7-8-22-19(13)10-15/h3-6,8,10,12,17,20,24H,1-2,7,9,11H2/t17-,20+/m1/s1
InChIKeyHMVODFGCPIJQQR-XLIONFOSSA-N
XLogP3.60
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(4aR,9aS)-6-(1-methylpyrazol-4-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-indol-6-yl)methanone
CID 58294495
(4aS)-4-(3H-indole-6-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8-carboxamide
CID 58294613
[(4aR,9aS)-6-methoxy-5-methyl-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-indol-6-yl)methanone
CID 58294482
[(4aR)-8-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-indol-6-yl)methanone
CID 58294403
3H-indol-5-yl-(7-methoxy-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrol-3-yl)methanone
CID 58374925
[(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(1,2-dihydroquinoxalin-6-yl)methanone
CID 141297422
3H-benzimidazol-5-yl-(7-hydroxy-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrol-3-yl)methanone
CID 67346152
(4aS,9aR)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carboxylic acid
CID 67223016
[(4aR,9aS)-6-(oxan-4-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-benzimidazol-5-yl)methanone
CID 67969113
1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carboxamide
CID 67224212
[(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-hydroxy-3-methylphenyl)methanone
CID 67223770
[(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-chloro-3-hydroxyphenyl)methanone
CID 67969132

Frequently Asked Questions

What is the IUPAC name of [(4aR,9aS)-6-hydroxy-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-indol-6-yl)methanone?
The IUPAC name of [(4aR,9aS)-6-hydroxy-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-indol-6-yl)methanone (CID 58294515) is [(4aR,9aS)-6-hydroxy-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-indol-6-yl)methanone.
What is the SMILES notation for [(4aR,9aS)-6-hydroxy-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-indol-6-yl)methanone?
The canonical SMILES for [(4aR,9aS)-6-hydroxy-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-indol-6-yl)methanone is O=C(c1ccc2c(c1)N=CC2)N1CCC[C@@H]2c3cc(O)ccc3C[C@@H]21.
What is the InChIKey of [(4aR,9aS)-6-hydroxy-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-indol-6-yl)methanone?
The InChIKey is HMVODFGCPIJQQR-XLIONFOSSA-N. The full InChI is InChI=1S/C21H20N2O2/c24-16-6-5-14-11-20-17(18(14)12-16)2-1-9-23(20)21(25)15-4-3-13-7-8-22-19(13)10-15/h3-6,8,10,12,17,20,24H,1-2,7,9,11H2/t17-,20+/m1/s1.
What are the key properties of [(4aR,9aS)-6-hydroxy-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-indol-6-yl)methanone?
[(4aR,9aS)-6-hydroxy-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-indol-6-yl)methanone has a molecular weight of 332.40 g/mol, XLogP of 3.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,9aS)-6-hydroxy-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-indol-6-yl)methanone is sourced from PubChem (CID 58294515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).