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

C45H53BrN4O4 — CID 164988542

IUPACN-(5-bromo-2,3-dihydro-1H-inden-1-yl)-4-(diethylamino)benzamide;ethyl (E)-3-[1-[[4-(diethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCCN(CC)c1ccc(C(=O)NC2CCc3cc(Br)ccc32)cc1.CCOC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1ccc(N(CC)CC)cc1
InChIInChI=1S/C25H30N2O3.C20H23BrN2O/c1-4-27(5-2)21-12-9-19(10-13-21)25(29)26-23-15-11-20-17-18(7-14-22(20)23)8-16-24(28)30-6-3;1-3-23(4-2)17-9-5-14(6-10-17)20(24)22-19-12-7-15-13-16(21)8-11-18(15)19/h7-10,12-14,16-17,23H,4-6,11,15H2,1-3H3,(H,26,29);5-6,8-11,13,19H,3-4,7,12H2,1-2H3,(H,22,24)/b16-8+;
InChIKeyGNCSLHCRLLZEHL-OHGISNTKSA-N
MW793.85 g/mol
LogP9.24
Rot. Bonds13

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

N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-4-(diethylamino)benzamide;ethyl (E)-3-[1-[[4-(diethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (PubChem CID 164988542) has the molecular formula C45H53BrN4O4 and a molecular weight of 793.85 g/mol. Its IUPAC name is N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-4-(diethylamino)benzamide;ethyl (E)-3-[1-[[4-(diethylamino)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-(diethylamino)benzamide;ethyl (E)-3-[1-[[4-(diethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
PubChem CID164988542
Molecular FormulaC45H53BrN4O4
Molecular Weight793.85 g/mol
Exact Mass792.33
IUPAC NameN-(5-bromo-2,3-dihydro-1H-inden-1-yl)-4-(diethylamino)benzamide;ethyl (E)-3-[1-[[4-(diethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCCN(CC)c1ccc(C(=O)NC2CCc3cc(Br)ccc32)cc1.CCOC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1ccc(N(CC)CC)cc1
InChIInChI=1S/C25H30N2O3.C20H23BrN2O/c1-4-27(5-2)21-12-9-19(10-13-21)25(29)26-23-15-11-20-17-18(7-14-22(20)23)8-16-24(28)30-6-3;1-3-23(4-2)17-9-5-14(6-10-17)20(24)22-19-12-7-15-13-16(21)8-11-18(15)19/h7-10,12-14,16-17,23H,4-6,11,15H2,1-3H3,(H,26,29);5-6,8-11,13,19H,3-4,7,12H2,1-2H3,(H,22,24)/b16-8+;
InChIKeyGNCSLHCRLLZEHL-OHGISNTKSA-N
XLogP9.24
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.85
LogP ≤ 59.24
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-(diethylamino)benzamide;ethyl (E)-3-[1-[[4-(diethylamino)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-(diethylamino)benzamide;ethyl (E)-3-[1-[[4-(diethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (CID 164988542) is N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-4-(diethylamino)benzamide;ethyl (E)-3-[1-[[4-(diethylamino)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-(diethylamino)benzamide;ethyl (E)-3-[1-[[4-(diethylamino)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-(diethylamino)benzamide;ethyl (E)-3-[1-[[4-(diethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is CCN(CC)c1ccc(C(=O)NC2CCc3cc(Br)ccc32)cc1.CCOC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1ccc(N(CC)CC)cc1.
What is the InChIKey of N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-4-(diethylamino)benzamide;ethyl (E)-3-[1-[[4-(diethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The InChIKey is GNCSLHCRLLZEHL-OHGISNTKSA-N. The full InChI is InChI=1S/C25H30N2O3.C20H23BrN2O/c1-4-27(5-2)21-12-9-19(10-13-21)25(29)26-23-15-11-20-17-18(7-14-22(20)23)8-16-24(28)30-6-3;1-3-23(4-2)17-9-5-14(6-10-17)20(24)22-19-12-7-15-13-16(21)8-11-18(15)19/h7-10,12-14,16-17,23H,4-6,11,15H2,1-3H3,(H,26,29);5-6,8-11,13,19H,3-4,7,12H2,1-2H3,(H,22,24)/b16-8+;.
What are the key properties of N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-4-(diethylamino)benzamide;ethyl (E)-3-[1-[[4-(diethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-4-(diethylamino)benzamide;ethyl (E)-3-[1-[[4-(diethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate has a molecular weight of 793.85 g/mol, XLogP of 9.24, 13 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-(diethylamino)benzamide;ethyl (E)-3-[1-[[4-(diethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is sourced from PubChem (CID 164988542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).