2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl N-(furan-2-ylmethyl)carbamate

C28H30N4O5 — CID 20579306

IUPAC2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl N-(furan-2-ylmethyl)carbamate
SMILESO=C(/C=C/c1ccc(CN(CCOC(=O)NCc2ccco2)CCc2c[nH]c3ccccc23)cc1)NO
InChIInChI=1S/C28H30N4O5/c33-27(31-35)12-11-21-7-9-22(10-8-21)20-32(14-13-23-18-29-26-6-2-1-5-25(23)26)15-17-37-28(34)30-19-24-4-3-16-36-24/h1-12,16,18,29,35H,13-15,17,19-20H2,(H,30,34)(H,31,33)/b12-11+
InChIKeyFGSZWWCSFRFTBL-VAWYXSNFSA-N
MW502.57 g/mol
LogP4.25
Rot. Bonds12

About 2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl N-(furan-2-ylmethyl)carbamate

2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl N-(furan-2-ylmethyl)carbamate (PubChem CID 20579306) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is 2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl N-(furan-2-ylmethyl)carbamate.

Molecular Properties

Compound Name2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl N-(furan-2-ylmethyl)carbamate
PubChem CID20579306
Molecular FormulaC28H30N4O5
Molecular Weight502.57 g/mol
Exact Mass502.22
IUPAC Name2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl N-(furan-2-ylmethyl)carbamate
SMILESO=C(/C=C/c1ccc(CN(CCOC(=O)NCc2ccco2)CCc2c[nH]c3ccccc23)cc1)NO
InChIInChI=1S/C28H30N4O5/c33-27(31-35)12-11-21-7-9-22(10-8-21)20-32(14-13-23-18-29-26-6-2-1-5-25(23)26)15-17-37-28(34)30-19-24-4-3-16-36-24/h1-12,16,18,29,35H,13-15,17,19-20H2,(H,30,34)(H,31,33)/b12-11+
InChIKeyFGSZWWCSFRFTBL-VAWYXSNFSA-N
XLogP4.25
TPSA119.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl N-[2-(1H-indol-3-yl)ethyl]carbamate
CID 20579304
2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl N-(cyclopropylmethyl)carbamate
CID 20579313
ethane;(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide
CID 90853890
(E)-N-hydroxy-3-[4-[[2-hydroxyethyl(1H-indol-3-ylmethyl)amino]methyl]phenyl]prop-2-enamide
CID 20579430
(E)-3-[4-[[acetyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 20579514
(E)-3-[4-[[2-(3-cyclopentyl-3-oxopropoxy)ethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N'-propylprop-2-enehydrazide
CID 170703764
N-[(3E)-4-[4-[[2-(1H-indol-3-yl)ethyl-(2-morpholin-4-ylethyl)amino]methyl]phenyl]buta-1,3-dien-2-yl]hydroxylamine
CID 89311643
4-[2-(1H-indol-3-yl)ethyl-[[4-[(E)-4-methyl-3-oxopent-1-enyl]phenyl]methyl]amino]-N-methylbutanamide
CID 142124083
(E)-3-[4-[[ethyl-[2-(1H-indol-4-yl)ethyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 118150331
N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide
CID 11158415
2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]cyclohexa-1,3-dien-5-yn-1-yl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 142124096
4-[[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(1H-indol-3-yl)ethyl]amino]methyl]benzamide
CID 58613667

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl N-(furan-2-ylmethyl)carbamate?
The IUPAC name of 2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl N-(furan-2-ylmethyl)carbamate (CID 20579306) is 2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl N-(furan-2-ylmethyl)carbamate.
What is the SMILES notation for 2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl N-(furan-2-ylmethyl)carbamate?
The canonical SMILES for 2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl N-(furan-2-ylmethyl)carbamate is O=C(/C=C/c1ccc(CN(CCOC(=O)NCc2ccco2)CCc2c[nH]c3ccccc23)cc1)NO.
What is the InChIKey of 2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl N-(furan-2-ylmethyl)carbamate?
The InChIKey is FGSZWWCSFRFTBL-VAWYXSNFSA-N. The full InChI is InChI=1S/C28H30N4O5/c33-27(31-35)12-11-21-7-9-22(10-8-21)20-32(14-13-23-18-29-26-6-2-1-5-25(23)26)15-17-37-28(34)30-19-24-4-3-16-36-24/h1-12,16,18,29,35H,13-15,17,19-20H2,(H,30,34)(H,31,33)/b12-11+.
What are the key properties of 2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl N-(furan-2-ylmethyl)carbamate?
2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl N-(furan-2-ylmethyl)carbamate has a molecular weight of 502.57 g/mol, XLogP of 4.25, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl N-(furan-2-ylmethyl)carbamate is sourced from PubChem (CID 20579306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).