N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-4-(dimethylamino)benzamide;ethyl (E)-3-[1-[[4-(dimethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

C41H45BrN4O4 — CID 164970274

IUPACN-(5-bromo-2,3-dihydro-1H-inden-1-yl)-4-(dimethylamino)benzamide;ethyl (E)-3-[1-[[4-(dimethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1ccc(N(C)C)cc1.CN(C)c1ccc(C(=O)NC2CCc3cc(Br)ccc32)cc1
InChIInChI=1S/C23H26N2O3.C18H19BrN2O/c1-4-28-22(26)14-6-16-5-12-20-18(15-16)9-13-21(20)24-23(27)17-7-10-19(11-8-17)25(2)3;1-21(2)15-7-3-12(4-8-15)18(22)20-17-10-5-13-11-14(19)6-9-16(13)17/h5-8,10-12,14-15,21H,4,9,13H2,1-3H3,(H,24,27);3-4,6-9,11,17H,5,10H2,1-2H3,(H,20,22)/b14-6+;
InChIKeyDAHZQMRFXPRVTK-JSSTZBRYSA-N
MW737.74 g/mol
LogP7.68
Rot. Bonds9

About N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-4-(dimethylamino)benzamide;ethyl (E)-3-[1-[[4-(dimethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-4-(dimethylamino)benzamide;ethyl (E)-3-[1-[[4-(dimethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (PubChem CID 164970274) has the molecular formula C41H45BrN4O4 and a molecular weight of 737.74 g/mol. Its IUPAC name is N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-4-(dimethylamino)benzamide;ethyl (E)-3-[1-[[4-(dimethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

Molecular Properties

Compound NameN-(5-bromo-2,3-dihydro-1H-inden-1-yl)-4-(dimethylamino)benzamide;ethyl (E)-3-[1-[[4-(dimethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
PubChem CID164970274
Molecular FormulaC41H45BrN4O4
Molecular Weight737.74 g/mol
Exact Mass736.26
IUPAC NameN-(5-bromo-2,3-dihydro-1H-inden-1-yl)-4-(dimethylamino)benzamide;ethyl (E)-3-[1-[[4-(dimethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1ccc(N(C)C)cc1.CN(C)c1ccc(C(=O)NC2CCc3cc(Br)ccc32)cc1
InChIInChI=1S/C23H26N2O3.C18H19BrN2O/c1-4-28-22(26)14-6-16-5-12-20-18(15-16)9-13-21(20)24-23(27)17-7-10-19(11-8-17)25(2)3;1-21(2)15-7-3-12(4-8-15)18(22)20-17-10-5-13-11-14(19)6-9-16(13)17/h5-8,10-12,14-15,21H,4,9,13H2,1-3H3,(H,24,27);3-4,6-9,11,17H,5,10H2,1-2H3,(H,20,22)/b14-6+;
InChIKeyDAHZQMRFXPRVTK-JSSTZBRYSA-N
XLogP7.68
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.74
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-4-(dimethylamino)benzamide;ethyl (E)-3-[1-[[4-(dimethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The IUPAC name of N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-4-(dimethylamino)benzamide;ethyl (E)-3-[1-[[4-(dimethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (CID 164970274) is N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-4-(dimethylamino)benzamide;ethyl (E)-3-[1-[[4-(dimethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.
What is the SMILES notation for N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-4-(dimethylamino)benzamide;ethyl (E)-3-[1-[[4-(dimethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The canonical SMILES for N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-4-(dimethylamino)benzamide;ethyl (E)-3-[1-[[4-(dimethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is CCOC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1ccc(N(C)C)cc1.CN(C)c1ccc(C(=O)NC2CCc3cc(Br)ccc32)cc1.
What is the InChIKey of N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-4-(dimethylamino)benzamide;ethyl (E)-3-[1-[[4-(dimethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The InChIKey is DAHZQMRFXPRVTK-JSSTZBRYSA-N. The full InChI is InChI=1S/C23H26N2O3.C18H19BrN2O/c1-4-28-22(26)14-6-16-5-12-20-18(15-16)9-13-21(20)24-23(27)17-7-10-19(11-8-17)25(2)3;1-21(2)15-7-3-12(4-8-15)18(22)20-17-10-5-13-11-14(19)6-9-16(13)17/h5-8,10-12,14-15,21H,4,9,13H2,1-3H3,(H,24,27);3-4,6-9,11,17H,5,10H2,1-2H3,(H,20,22)/b14-6+;.
What are the key properties of N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-4-(dimethylamino)benzamide;ethyl (E)-3-[1-[[4-(dimethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-4-(dimethylamino)benzamide;ethyl (E)-3-[1-[[4-(dimethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate has a molecular weight of 737.74 g/mol, XLogP of 7.68, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-4-(dimethylamino)benzamide;ethyl (E)-3-[1-[[4-(dimethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is sourced from PubChem (CID 164970274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).