(E)-3-[1-[[4-(diethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid

C23H26N2O3 — CID 155168323

IUPAC(E)-3-[1-[[4-(diethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid
SMILESCCN(CC)c1ccc(C(=O)NC2CCc3cc(/C=C/C(=O)O)ccc32)cc1
InChIInChI=1S/C23H26N2O3/c1-3-25(4-2)19-10-7-17(8-11-19)23(28)24-21-13-9-18-15-16(5-12-20(18)21)6-14-22(26)27/h5-8,10-12,14-15,21H,3-4,9,13H2,1-2H3,(H,24,28)(H,26,27)/b14-6+
InChIKeyIHVCSRWRDPWOKB-MKMNVTDBSA-N
MW378.47 g/mol
LogP4.05
Rot. Bonds7

About (E)-3-[1-[[4-(diethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid

(E)-3-[1-[[4-(diethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid (PubChem CID 155168323) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is (E)-3-[1-[[4-(diethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[[4-(diethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid
PubChem CID155168323
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name(E)-3-[1-[[4-(diethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid
SMILESCCN(CC)c1ccc(C(=O)NC2CCc3cc(/C=C/C(=O)O)ccc32)cc1
InChIInChI=1S/C23H26N2O3/c1-3-25(4-2)19-10-7-17(8-11-19)23(28)24-21-13-9-18-15-16(5-12-20(18)21)6-14-22(26)27/h5-8,10-12,14-15,21H,3-4,9,13H2,1-2H3,(H,24,28)(H,26,27)/b14-6+
InChIKeyIHVCSRWRDPWOKB-MKMNVTDBSA-N
XLogP4.05
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[3-[1-[[4-(diethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoylamino]hexanoic acid
CID 175185005
4-(diethylamino)-N-[5-[(E)-3-[[6-(hydroxyamino)-6-oxohexyl]amino]-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]benzamide
CID 155168459
4-(dimethylamino)-N-[5-[(E)-2-hydroxyethenyl]-2,3-dihydro-1H-inden-1-yl]benzamide;ethanol;yttrium
CID 155703832
(E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide
CID 164993011
ethyl (E)-3-[1-[(4-methoxybenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 155181465
(E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 165024556
6-[[(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoyl]amino]hexanoic acid
CID 155181441
ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 155181081
4-(diethylamino)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
CID 25393472
tert-butyl N-[5-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 165051742
(E)-3-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid
CID 155181143
4-amino-N-[(1R)-5-methyl-2,3-dihydro-1H-inden-1-yl]benzamide
CID 167568086

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[[4-(diethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-[[4-(diethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid (CID 155168323) is (E)-3-[1-[[4-(diethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[[4-(diethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-[[4-(diethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid is CCN(CC)c1ccc(C(=O)NC2CCc3cc(/C=C/C(=O)O)ccc32)cc1.
What is the InChIKey of (E)-3-[1-[[4-(diethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid?
The InChIKey is IHVCSRWRDPWOKB-MKMNVTDBSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-3-25(4-2)19-10-7-17(8-11-19)23(28)24-21-13-9-18-15-16(5-12-20(18)21)6-14-22(26)27/h5-8,10-12,14-15,21H,3-4,9,13H2,1-2H3,(H,24,28)(H,26,27)/b14-6+.
What are the key properties of (E)-3-[1-[[4-(diethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid?
(E)-3-[1-[[4-(diethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid has a molecular weight of 378.47 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[[4-(diethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid is sourced from PubChem (CID 155168323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).