3-(7a-hydroxy-1-methyl-5-oxo-1,2,3,4,6,7-hexahydroinden-3a-yl)-N-[2-(4-bromophenyl)ethyl]-2-hydroxy-4-methylbenzamide

C26H30BrNO4 — CID 123198612

IUPAC3-(7a-hydroxy-1-methyl-5-oxo-1,2,3,4,6,7-hexahydroinden-3a-yl)-N-[2-(4-bromophenyl)ethyl]-2-hydroxy-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCc2ccc(Br)cc2)c(O)c1C12CCC(C)C1(O)CCC(=O)C2
InChIInChI=1S/C26H30BrNO4/c1-16-3-8-21(24(31)28-14-11-18-4-6-19(27)7-5-18)23(30)22(16)25-12-9-17(2)26(25,32)13-10-20(29)15-25/h3-8,17,30,32H,9-15H2,1-2H3,(H,28,31)
InChIKeySDIYLBBMVIIUQM-UHFFFAOYSA-N
MW500.43 g/mol
LogP4.59
Rot. Bonds5

About 3-(7a-hydroxy-1-methyl-5-oxo-1,2,3,4,6,7-hexahydroinden-3a-yl)-N-[2-(4-bromophenyl)ethyl]-2-hydroxy-4-methylbenzamide

3-(7a-hydroxy-1-methyl-5-oxo-1,2,3,4,6,7-hexahydroinden-3a-yl)-N-[2-(4-bromophenyl)ethyl]-2-hydroxy-4-methylbenzamide (PubChem CID 123198612) has the molecular formula C26H30BrNO4 and a molecular weight of 500.43 g/mol. Its IUPAC name is 3-(7a-hydroxy-1-methyl-5-oxo-1,2,3,4,6,7-hexahydroinden-3a-yl)-N-[2-(4-bromophenyl)ethyl]-2-hydroxy-4-methylbenzamide.

Molecular Properties

Compound Name3-(7a-hydroxy-1-methyl-5-oxo-1,2,3,4,6,7-hexahydroinden-3a-yl)-N-[2-(4-bromophenyl)ethyl]-2-hydroxy-4-methylbenzamide
PubChem CID123198612
Molecular FormulaC26H30BrNO4
Molecular Weight500.43 g/mol
Exact Mass499.14
IUPAC Name3-(7a-hydroxy-1-methyl-5-oxo-1,2,3,4,6,7-hexahydroinden-3a-yl)-N-[2-(4-bromophenyl)ethyl]-2-hydroxy-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCc2ccc(Br)cc2)c(O)c1C12CCC(C)C1(O)CCC(=O)C2
InChIInChI=1S/C26H30BrNO4/c1-16-3-8-21(24(31)28-14-11-18-4-6-19(27)7-5-18)23(30)22(16)25-12-9-17(2)26(25,32)13-10-20(29)15-25/h3-8,17,30,32H,9-15H2,1-2H3,(H,28,31)
InChIKeySDIYLBBMVIIUQM-UHFFFAOYSA-N
XLogP4.59
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.43
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,9R,10S)-N-[2-[4-(2,4-dioxo-1H-pyrimidin-5-yl)phenyl]ethyl]-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 89344278
(1R,9R,10R)-3,10-dihydroxy-13-oxo-N-[2-[4-(2-oxo-1H-pyridin-4-yl)phenyl]ethyl]tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 131966850
3-[(4aR)-8a-methoxy-1,2-dimethyl-6-oxo-1,3,4,5,7,8-hexahydroisoquinolin-4a-yl]-N-[2-[4-[(Z)-1-amino-3-nitroso-3-oxoprop-1-en-2-yl]phenyl]ethyl]-2-hydroxy-4-methylbenzamide
CID 129172813
N-[2-[4-[(Z)-1,3-diamino-3-oxoprop-1-en-2-yl]phenyl]ethyl]-3-(1,2-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-4a-yl)-2-hydroxy-4-methylbenzamide
CID 144501700
(4R,4aS,7aR,12bS)-N-[2-(4-bromophenyl)ethyl]-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 71150012
(1R,4R,5R)-5,12-dihydroxy-8-oxo-N-[2-[4-(2-oxo-1H-pyrimidin-5-yl)phenyl]ethyl]pentacyclo[8.7.0.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-13-carboxamide
CID 129172840
3-[(4aR)-2-(cyclopropylmethyl)-11a-hydroxy-1,2-dimethyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-2-ium-4a-yl]-2-hydroxy-4-methyl-N-[2-(4-phenylphenyl)ethyl]benzamide
CID 143765057
(1R,9R,10S)-3,10,13-trihydroxy-17-methyl-N-[2-[4-(2-oxo-1H-pyrimidin-5-yl)phenyl]ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 131966860
1-amino-N-[2-(4-bromophenyl)ethyl]cyclopropane-1-carboxamide
CID 115189921
(1S,9R,10S)-3,10-dihydroxy-17-methyl-N-[2-[4-(2-methyl-6-oxo-1H-pyrimidin-5-yl)phenyl]ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 122492483
1-amino-N-[2-(4-bromophenyl)ethyl]cyclohexane-1-carboxamide;hydrochloride
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CID 159643443

Frequently Asked Questions

What is the IUPAC name of 3-(7a-hydroxy-1-methyl-5-oxo-1,2,3,4,6,7-hexahydroinden-3a-yl)-N-[2-(4-bromophenyl)ethyl]-2-hydroxy-4-methylbenzamide?
The IUPAC name of 3-(7a-hydroxy-1-methyl-5-oxo-1,2,3,4,6,7-hexahydroinden-3a-yl)-N-[2-(4-bromophenyl)ethyl]-2-hydroxy-4-methylbenzamide (CID 123198612) is 3-(7a-hydroxy-1-methyl-5-oxo-1,2,3,4,6,7-hexahydroinden-3a-yl)-N-[2-(4-bromophenyl)ethyl]-2-hydroxy-4-methylbenzamide.
What is the SMILES notation for 3-(7a-hydroxy-1-methyl-5-oxo-1,2,3,4,6,7-hexahydroinden-3a-yl)-N-[2-(4-bromophenyl)ethyl]-2-hydroxy-4-methylbenzamide?
The canonical SMILES for 3-(7a-hydroxy-1-methyl-5-oxo-1,2,3,4,6,7-hexahydroinden-3a-yl)-N-[2-(4-bromophenyl)ethyl]-2-hydroxy-4-methylbenzamide is Cc1ccc(C(=O)NCCc2ccc(Br)cc2)c(O)c1C12CCC(C)C1(O)CCC(=O)C2.
What is the InChIKey of 3-(7a-hydroxy-1-methyl-5-oxo-1,2,3,4,6,7-hexahydroinden-3a-yl)-N-[2-(4-bromophenyl)ethyl]-2-hydroxy-4-methylbenzamide?
The InChIKey is SDIYLBBMVIIUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrNO4/c1-16-3-8-21(24(31)28-14-11-18-4-6-19(27)7-5-18)23(30)22(16)25-12-9-17(2)26(25,32)13-10-20(29)15-25/h3-8,17,30,32H,9-15H2,1-2H3,(H,28,31).
What are the key properties of 3-(7a-hydroxy-1-methyl-5-oxo-1,2,3,4,6,7-hexahydroinden-3a-yl)-N-[2-(4-bromophenyl)ethyl]-2-hydroxy-4-methylbenzamide?
3-(7a-hydroxy-1-methyl-5-oxo-1,2,3,4,6,7-hexahydroinden-3a-yl)-N-[2-(4-bromophenyl)ethyl]-2-hydroxy-4-methylbenzamide has a molecular weight of 500.43 g/mol, XLogP of 4.59, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7a-hydroxy-1-methyl-5-oxo-1,2,3,4,6,7-hexahydroinden-3a-yl)-N-[2-(4-bromophenyl)ethyl]-2-hydroxy-4-methylbenzamide is sourced from PubChem (CID 123198612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).