4-(1,3,4,4a,5,5a,9a,9b-octahydroindeno[1,2-c]pyridin-2-yl)-N-[1-(4-bromophenyl)ethyl]-2,3-dihydroxy-4-oxobutanamide

C24H29BrN2O4 — CID 71178623

IUPAC4-(1,3,4,4a,5,5a,9a,9b-octahydroindeno[1,2-c]pyridin-2-yl)-N-[1-(4-bromophenyl)ethyl]-2,3-dihydroxy-4-oxobutanamide
SMILESCC(NC(=O)C(O)C(O)C(=O)N1CCC2CC3C=CC=CC3C2C1)c1ccc(Br)cc1
InChIInChI=1S/C24H29BrN2O4/c1-14(15-6-8-18(25)9-7-15)26-23(30)21(28)22(29)24(31)27-11-10-17-12-16-4-2-3-5-19(16)20(17)13-27/h2-9,14,16-17,19-22,28-29H,10-13H2,1H3,(H,26,30)
InChIKeyOOEGNTMPYKYXCO-UHFFFAOYSA-N
MW489.41 g/mol
LogP2.57
Rot. Bonds5

About 4-(1,3,4,4a,5,5a,9a,9b-octahydroindeno[1,2-c]pyridin-2-yl)-N-[1-(4-bromophenyl)ethyl]-2,3-dihydroxy-4-oxobutanamide

4-(1,3,4,4a,5,5a,9a,9b-octahydroindeno[1,2-c]pyridin-2-yl)-N-[1-(4-bromophenyl)ethyl]-2,3-dihydroxy-4-oxobutanamide (PubChem CID 71178623) has the molecular formula C24H29BrN2O4 and a molecular weight of 489.41 g/mol. Its IUPAC name is 4-(1,3,4,4a,5,5a,9a,9b-octahydroindeno[1,2-c]pyridin-2-yl)-N-[1-(4-bromophenyl)ethyl]-2,3-dihydroxy-4-oxobutanamide.

Molecular Properties

Compound Name4-(1,3,4,4a,5,5a,9a,9b-octahydroindeno[1,2-c]pyridin-2-yl)-N-[1-(4-bromophenyl)ethyl]-2,3-dihydroxy-4-oxobutanamide
PubChem CID71178623
Molecular FormulaC24H29BrN2O4
Molecular Weight489.41 g/mol
Exact Mass488.13
IUPAC Name4-(1,3,4,4a,5,5a,9a,9b-octahydroindeno[1,2-c]pyridin-2-yl)-N-[1-(4-bromophenyl)ethyl]-2,3-dihydroxy-4-oxobutanamide
SMILESCC(NC(=O)C(O)C(O)C(=O)N1CCC2CC3C=CC=CC3C2C1)c1ccc(Br)cc1
InChIInChI=1S/C24H29BrN2O4/c1-14(15-6-8-18(25)9-7-15)26-23(30)21(28)22(29)24(31)27-11-10-17-12-16-4-2-3-5-19(16)20(17)13-27/h2-9,14,16-17,19-22,28-29H,10-13H2,1H3,(H,26,30)
InChIKeyOOEGNTMPYKYXCO-UHFFFAOYSA-N
XLogP2.57
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.41
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-(1,3,4,4a,5,5a,9a,9b-octahydroindeno[1,2-c]pyridin-2-yl)-N-[1-(4-bromophenyl)ethyl]-2,3-dihydroxy-4-oxobutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3,4,4a,5,5a,9a,9b-octahydroindeno[1,2-c]pyridin-2-yl)-N-[1-(4-bromophenyl)ethyl]-2,3-dihydroxy-4-oxobutanamide?
The IUPAC name of 4-(1,3,4,4a,5,5a,9a,9b-octahydroindeno[1,2-c]pyridin-2-yl)-N-[1-(4-bromophenyl)ethyl]-2,3-dihydroxy-4-oxobutanamide (CID 71178623) is 4-(1,3,4,4a,5,5a,9a,9b-octahydroindeno[1,2-c]pyridin-2-yl)-N-[1-(4-bromophenyl)ethyl]-2,3-dihydroxy-4-oxobutanamide.
What is the SMILES notation for 4-(1,3,4,4a,5,5a,9a,9b-octahydroindeno[1,2-c]pyridin-2-yl)-N-[1-(4-bromophenyl)ethyl]-2,3-dihydroxy-4-oxobutanamide?
The canonical SMILES for 4-(1,3,4,4a,5,5a,9a,9b-octahydroindeno[1,2-c]pyridin-2-yl)-N-[1-(4-bromophenyl)ethyl]-2,3-dihydroxy-4-oxobutanamide is CC(NC(=O)C(O)C(O)C(=O)N1CCC2CC3C=CC=CC3C2C1)c1ccc(Br)cc1.
What is the InChIKey of 4-(1,3,4,4a,5,5a,9a,9b-octahydroindeno[1,2-c]pyridin-2-yl)-N-[1-(4-bromophenyl)ethyl]-2,3-dihydroxy-4-oxobutanamide?
The InChIKey is OOEGNTMPYKYXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN2O4/c1-14(15-6-8-18(25)9-7-15)26-23(30)21(28)22(29)24(31)27-11-10-17-12-16-4-2-3-5-19(16)20(17)13-27/h2-9,14,16-17,19-22,28-29H,10-13H2,1H3,(H,26,30).
What are the key properties of 4-(1,3,4,4a,5,5a,9a,9b-octahydroindeno[1,2-c]pyridin-2-yl)-N-[1-(4-bromophenyl)ethyl]-2,3-dihydroxy-4-oxobutanamide?
4-(1,3,4,4a,5,5a,9a,9b-octahydroindeno[1,2-c]pyridin-2-yl)-N-[1-(4-bromophenyl)ethyl]-2,3-dihydroxy-4-oxobutanamide has a molecular weight of 489.41 g/mol, XLogP of 2.57, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3,4,4a,5,5a,9a,9b-octahydroindeno[1,2-c]pyridin-2-yl)-N-[1-(4-bromophenyl)ethyl]-2,3-dihydroxy-4-oxobutanamide is sourced from PubChem (CID 71178623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).