N-(6-bromo-2,3-dihydro-1H-inden-1-yl)-4-(4-methoxyphenyl)-4-oxobutanamide

C20H20BrNO3 — CID 171697783

IUPACN-(6-bromo-2,3-dihydro-1H-inden-1-yl)-4-(4-methoxyphenyl)-4-oxobutanamide
SMILESCOc1ccc(C(=O)CCC(=O)NC2CCc3ccc(Br)cc32)cc1
InChIInChI=1S/C20H20BrNO3/c1-25-16-7-3-14(4-8-16)19(23)10-11-20(24)22-18-9-5-13-2-6-15(21)12-17(13)18/h2-4,6-8,12,18H,5,9-11H2,1H3,(H,22,24)
InChIKeyNHFQCQPNVVTIJR-UHFFFAOYSA-N
MW402.29 g/mol
LogP4.22
Rot. Bonds6

About N-(6-bromo-2,3-dihydro-1H-inden-1-yl)-4-(4-methoxyphenyl)-4-oxobutanamide

N-(6-bromo-2,3-dihydro-1H-inden-1-yl)-4-(4-methoxyphenyl)-4-oxobutanamide (PubChem CID 171697783) has the molecular formula C20H20BrNO3 and a molecular weight of 402.29 g/mol. Its IUPAC name is N-(6-bromo-2,3-dihydro-1H-inden-1-yl)-4-(4-methoxyphenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-(6-bromo-2,3-dihydro-1H-inden-1-yl)-4-(4-methoxyphenyl)-4-oxobutanamide
PubChem CID171697783
Molecular FormulaC20H20BrNO3
Molecular Weight402.29 g/mol
Exact Mass401.06
IUPAC NameN-(6-bromo-2,3-dihydro-1H-inden-1-yl)-4-(4-methoxyphenyl)-4-oxobutanamide
SMILESCOc1ccc(C(=O)CCC(=O)NC2CCc3ccc(Br)cc32)cc1
InChIInChI=1S/C20H20BrNO3/c1-25-16-7-3-14(4-8-16)19(23)10-11-20(24)22-18-9-5-13-2-6-15(21)12-17(13)18/h2-4,6-8,12,18H,5,9-11H2,1H3,(H,22,24)
InChIKeyNHFQCQPNVVTIJR-UHFFFAOYSA-N
XLogP4.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-2,3-dihydro-1H-inden-1-yl)-4-(4-methoxyphenyl)-4-oxobutanamide?
The IUPAC name of N-(6-bromo-2,3-dihydro-1H-inden-1-yl)-4-(4-methoxyphenyl)-4-oxobutanamide (CID 171697783) is N-(6-bromo-2,3-dihydro-1H-inden-1-yl)-4-(4-methoxyphenyl)-4-oxobutanamide.
What is the SMILES notation for N-(6-bromo-2,3-dihydro-1H-inden-1-yl)-4-(4-methoxyphenyl)-4-oxobutanamide?
The canonical SMILES for N-(6-bromo-2,3-dihydro-1H-inden-1-yl)-4-(4-methoxyphenyl)-4-oxobutanamide is COc1ccc(C(=O)CCC(=O)NC2CCc3ccc(Br)cc32)cc1.
What is the InChIKey of N-(6-bromo-2,3-dihydro-1H-inden-1-yl)-4-(4-methoxyphenyl)-4-oxobutanamide?
The InChIKey is NHFQCQPNVVTIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO3/c1-25-16-7-3-14(4-8-16)19(23)10-11-20(24)22-18-9-5-13-2-6-15(21)12-17(13)18/h2-4,6-8,12,18H,5,9-11H2,1H3,(H,22,24).
What are the key properties of N-(6-bromo-2,3-dihydro-1H-inden-1-yl)-4-(4-methoxyphenyl)-4-oxobutanamide?
N-(6-bromo-2,3-dihydro-1H-inden-1-yl)-4-(4-methoxyphenyl)-4-oxobutanamide has a molecular weight of 402.29 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-2,3-dihydro-1H-inden-1-yl)-4-(4-methoxyphenyl)-4-oxobutanamide is sourced from PubChem (CID 171697783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).