amino (E)-3-[4-[4-(2-methyl-1H-indol-3-yl)butyl]phenyl]prop-2-enoate;(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(2H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide

C44H49N5O5 — CID 158618039

IUPACamino (E)-3-[4-[4-(2-methyl-1H-indol-3-yl)butyl]phenyl]prop-2-enoate;(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(2H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide
SMILESCc1[nH]c2ccccc2c1CCCCc1ccc(/C=C/C(=O)ON)cc1.O=C(/C=C/c1ccc(CN(CCO)CCC2=c3ccccc3=NC2)cc1)NO
InChIInChI=1S/C22H25N3O3.C22H24N2O2/c26-14-13-25(12-11-19-15-23-21-4-2-1-3-20(19)21)16-18-7-5-17(6-8-18)9-10-22(27)24-28;1-16-19(20-8-4-5-9-21(20)24-16)7-3-2-6-17-10-12-18(13-11-17)14-15-22(25)26-23/h1-10,26,28H,11-16H2,(H,24,27);4-5,8-15,24H,2-3,6-7,23H2,1H3/b10-9+;15-14+
InChIKeyHXQFENXBHMAHNZ-RPGYYWFCSA-N
MW727.91 g/mol
LogP5.35
Rot. Bonds16

About amino (E)-3-[4-[4-(2-methyl-1H-indol-3-yl)butyl]phenyl]prop-2-enoate;(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(2H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide

amino (E)-3-[4-[4-(2-methyl-1H-indol-3-yl)butyl]phenyl]prop-2-enoate;(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(2H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide (PubChem CID 158618039) has the molecular formula C44H49N5O5 and a molecular weight of 727.91 g/mol. Its IUPAC name is amino (E)-3-[4-[4-(2-methyl-1H-indol-3-yl)butyl]phenyl]prop-2-enoate;(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(2H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Nameamino (E)-3-[4-[4-(2-methyl-1H-indol-3-yl)butyl]phenyl]prop-2-enoate;(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(2H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide
PubChem CID158618039
Molecular FormulaC44H49N5O5
Molecular Weight727.91 g/mol
Exact Mass727.37
IUPAC Nameamino (E)-3-[4-[4-(2-methyl-1H-indol-3-yl)butyl]phenyl]prop-2-enoate;(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(2H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide
SMILESCc1[nH]c2ccccc2c1CCCCc1ccc(/C=C/C(=O)ON)cc1.O=C(/C=C/c1ccc(CN(CCO)CCC2=c3ccccc3=NC2)cc1)NO
InChIInChI=1S/C22H25N3O3.C22H24N2O2/c26-14-13-25(12-11-19-15-23-21-4-2-1-3-20(19)21)16-18-7-5-17(6-8-18)9-10-22(27)24-28;1-16-19(20-8-4-5-9-21(20)24-16)7-3-2-6-17-10-12-18(13-11-17)14-15-22(25)26-23/h1-10,26,28H,11-16H2,(H,24,27);4-5,8-15,24H,2-3,6-7,23H2,1H3/b10-9+;15-14+
InChIKeyHXQFENXBHMAHNZ-RPGYYWFCSA-N
XLogP5.35
TPSA153.27 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.91
LogP ≤ 55.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[4-[[[4-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enoate
CID 71960369
(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide;methyl (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoate
CID 158441021
ethane;(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide
CID 90853890
ethane;(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide
CID 156839616
(E)-N-hydroxy-3-[4-(2-pyridin-2-ylethoxy)phenyl]prop-2-enamide;(E)-N-methyl-3-[4-[4-(2-methyl-1H-indol-3-yl)butyl]phenyl]prop-2-enamide
CID 162293551
(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide;hydrate
CID 76972289
CID 87691051
CID 87691051
(E)-N-hydroxy-3-[4-[[2-hydroxyethyl(1H-indol-3-ylmethyl)amino]methyl]phenyl]prop-2-enamide
CID 20579430
[(2S)-1-[[(2R)-1-[4-[[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]carbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]azanium
CID 169298762
(E)-3-[4-[[2-hydroxyethyl-[2-(1H-indol-2-yl)ethyl]amino]methyl]phenyl]-N-methoxyprop-2-enamide
CID 88576453
(E)-3-[4-[[ethyl(3-phenylpropyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 20579472
(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N',N'-dipropylprop-2-enehydrazide
CID 155539715

Frequently Asked Questions

What is the IUPAC name of amino (E)-3-[4-[4-(2-methyl-1H-indol-3-yl)butyl]phenyl]prop-2-enoate;(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(2H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide?
The IUPAC name of amino (E)-3-[4-[4-(2-methyl-1H-indol-3-yl)butyl]phenyl]prop-2-enoate;(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(2H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide (CID 158618039) is amino (E)-3-[4-[4-(2-methyl-1H-indol-3-yl)butyl]phenyl]prop-2-enoate;(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(2H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for amino (E)-3-[4-[4-(2-methyl-1H-indol-3-yl)butyl]phenyl]prop-2-enoate;(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(2H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for amino (E)-3-[4-[4-(2-methyl-1H-indol-3-yl)butyl]phenyl]prop-2-enoate;(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(2H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide is Cc1[nH]c2ccccc2c1CCCCc1ccc(/C=C/C(=O)ON)cc1.O=C(/C=C/c1ccc(CN(CCO)CCC2=c3ccccc3=NC2)cc1)NO.
What is the InChIKey of amino (E)-3-[4-[4-(2-methyl-1H-indol-3-yl)butyl]phenyl]prop-2-enoate;(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(2H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide?
The InChIKey is HXQFENXBHMAHNZ-RPGYYWFCSA-N. The full InChI is InChI=1S/C22H25N3O3.C22H24N2O2/c26-14-13-25(12-11-19-15-23-21-4-2-1-3-20(19)21)16-18-7-5-17(6-8-18)9-10-22(27)24-28;1-16-19(20-8-4-5-9-21(20)24-16)7-3-2-6-17-10-12-18(13-11-17)14-15-22(25)26-23/h1-10,26,28H,11-16H2,(H,24,27);4-5,8-15,24H,2-3,6-7,23H2,1H3/b10-9+;15-14+.
What are the key properties of amino (E)-3-[4-[4-(2-methyl-1H-indol-3-yl)butyl]phenyl]prop-2-enoate;(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(2H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide?
amino (E)-3-[4-[4-(2-methyl-1H-indol-3-yl)butyl]phenyl]prop-2-enoate;(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(2H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide has a molecular weight of 727.91 g/mol, XLogP of 5.35, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for amino (E)-3-[4-[4-(2-methyl-1H-indol-3-yl)butyl]phenyl]prop-2-enoate;(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(2H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 158618039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).