6-[3-[1-[[4-(diethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoylamino]hexanoic acid

C29H37N3O4 — CID 175185005

IUPAC6-[3-[1-[[4-(diethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoylamino]hexanoic acid
SMILESCCN(CC)c1ccc(C(=O)NC2CCc3cc(C=CC(=O)NCCCCCC(=O)O)ccc32)cc1
InChIInChI=1S/C29H37N3O4/c1-3-32(4-2)24-14-11-22(12-15-24)29(36)31-26-17-13-23-20-21(9-16-25(23)26)10-18-27(33)30-19-7-5-6-8-28(34)35/h9-12,14-16,18,20,26H,3-8,13,17,19H2,1-2H3,(H,30,33)(H,31,36)(H,34,35)
InChIKeyLJQLERPTVVHKRB-UHFFFAOYSA-N
MW491.63 g/mol
LogP4.72
Rot. Bonds13

About 6-[3-[1-[[4-(diethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoylamino]hexanoic acid

6-[3-[1-[[4-(diethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoylamino]hexanoic acid (PubChem CID 175185005) has the molecular formula C29H37N3O4 and a molecular weight of 491.63 g/mol. Its IUPAC name is 6-[3-[1-[[4-(diethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoylamino]hexanoic acid.

Molecular Properties

Compound Name6-[3-[1-[[4-(diethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoylamino]hexanoic acid
PubChem CID175185005
Molecular FormulaC29H37N3O4
Molecular Weight491.63 g/mol
Exact Mass491.28
IUPAC Name6-[3-[1-[[4-(diethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoylamino]hexanoic acid
SMILESCCN(CC)c1ccc(C(=O)NC2CCc3cc(C=CC(=O)NCCCCCC(=O)O)ccc32)cc1
InChIInChI=1S/C29H37N3O4/c1-3-32(4-2)24-14-11-22(12-15-24)29(36)31-26-17-13-23-20-21(9-16-25(23)26)10-18-27(33)30-19-7-5-6-8-28(34)35/h9-12,14-16,18,20,26H,3-8,13,17,19H2,1-2H3,(H,30,33)(H,31,36)(H,34,35)
InChIKeyLJQLERPTVVHKRB-UHFFFAOYSA-N
XLogP4.72
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[3-[1-[[4-(diethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoylamino]hexanoic acid with MolForge

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Related Compounds

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
6-[[(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoyl]amino]hexanoic acid
CID 155181441
(E)-3-[1-[[4-(diethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid
CID 155168323
4-(dimethylamino)-N-[5-[(E)-2-hydroxyethenyl]-2,3-dihydro-1H-inden-1-yl]benzamide;ethanol;yttrium
CID 155703832
8-[[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-8-oxooctanoic acid
CID 155168526
[5-[(E)-3-(5-carboxypentylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[[4-(diethylamino)cyclohexa-1,5-dien-1-yl]methyl]-oxoazanium
CID 155703939
ethyl (E)-3-[1-[(4-methoxybenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 155181465
6-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]hexanoic acid
CID 43238449
6-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]hexanoic acid
CID 23092236
(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 8-[[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-8-oxooctanoate
CID 155181468
ethyl 4-[[(E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoyl]amino]butanoate
CID 37254949

Frequently Asked Questions

What is the IUPAC name of 6-[3-[1-[[4-(diethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoylamino]hexanoic acid?
The IUPAC name of 6-[3-[1-[[4-(diethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoylamino]hexanoic acid (CID 175185005) is 6-[3-[1-[[4-(diethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoylamino]hexanoic acid.
What is the SMILES notation for 6-[3-[1-[[4-(diethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoylamino]hexanoic acid?
The canonical SMILES for 6-[3-[1-[[4-(diethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoylamino]hexanoic acid is CCN(CC)c1ccc(C(=O)NC2CCc3cc(C=CC(=O)NCCCCCC(=O)O)ccc32)cc1.
What is the InChIKey of 6-[3-[1-[[4-(diethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoylamino]hexanoic acid?
The InChIKey is LJQLERPTVVHKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O4/c1-3-32(4-2)24-14-11-22(12-15-24)29(36)31-26-17-13-23-20-21(9-16-25(23)26)10-18-27(33)30-19-7-5-6-8-28(34)35/h9-12,14-16,18,20,26H,3-8,13,17,19H2,1-2H3,(H,30,33)(H,31,36)(H,34,35).
What are the key properties of 6-[3-[1-[[4-(diethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoylamino]hexanoic acid?
6-[3-[1-[[4-(diethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoylamino]hexanoic acid has a molecular weight of 491.63 g/mol, XLogP of 4.72, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[1-[[4-(diethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoylamino]hexanoic acid is sourced from PubChem (CID 175185005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).