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

C27H32N4O4 — CID 20579313

IUPAC2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl N-(cyclopropylmethyl)carbamate
SMILESO=C(/C=C/c1ccc(CN(CCOC(=O)NCC2CC2)CCc2c[nH]c3ccccc23)cc1)NO
InChIInChI=1S/C27H32N4O4/c32-26(30-34)12-11-20-5-9-22(10-6-20)19-31(15-16-35-27(33)29-17-21-7-8-21)14-13-23-18-28-25-4-2-1-3-24(23)25/h1-6,9-12,18,21,28,34H,7-8,13-17,19H2,(H,29,33)(H,30,32)/b12-11+
InChIKeyFUXVSNQRUDFKHU-VAWYXSNFSA-N
MW476.58 g/mol
LogP3.87
Rot. Bonds12

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

2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl N-(cyclopropylmethyl)carbamate (PubChem CID 20579313) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 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-(cyclopropylmethyl)carbamate.

Molecular Properties

Compound Name2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl N-(cyclopropylmethyl)carbamate
PubChem CID20579313
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC Name2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl N-(cyclopropylmethyl)carbamate
SMILESO=C(/C=C/c1ccc(CN(CCOC(=O)NCC2CC2)CCc2c[nH]c3ccccc23)cc1)NO
InChIInChI=1S/C27H32N4O4/c32-26(30-34)12-11-20-5-9-22(10-6-20)19-31(15-16-35-27(33)29-17-21-7-8-21)14-13-23-18-28-25-4-2-1-3-24(23)25/h1-6,9-12,18,21,28,34H,7-8,13-17,19H2,(H,29,33)(H,30,32)/b12-11+
InChIKeyFUXVSNQRUDFKHU-VAWYXSNFSA-N
XLogP3.87
TPSA106.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-(furan-2-ylmethyl)carbamate
CID 20579306
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-[[2-(3-cyclopentyl-3-oxopropoxy)ethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N'-propylprop-2-enehydrazide
CID 170703764
(E)-3-[4-[[acetyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 20579514
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
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-[[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 166057415
(E)-N-hydroxy-3-[(1R)-1-[(4-hydroxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 87922900
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
(E)-3-[4-[[ethyl-[2-(1H-indol-4-yl)ethyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 118150331

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-(cyclopropylmethyl)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-(cyclopropylmethyl)carbamate (CID 20579313) is 2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl N-(cyclopropylmethyl)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-(cyclopropylmethyl)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-(cyclopropylmethyl)carbamate is O=C(/C=C/c1ccc(CN(CCOC(=O)NCC2CC2)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-(cyclopropylmethyl)carbamate?
The InChIKey is FUXVSNQRUDFKHU-VAWYXSNFSA-N. The full InChI is InChI=1S/C27H32N4O4/c32-26(30-34)12-11-20-5-9-22(10-6-20)19-31(15-16-35-27(33)29-17-21-7-8-21)14-13-23-18-28-25-4-2-1-3-24(23)25/h1-6,9-12,18,21,28,34H,7-8,13-17,19H2,(H,29,33)(H,30,32)/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-(cyclopropylmethyl)carbamate?
2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl N-(cyclopropylmethyl)carbamate has a molecular weight of 476.58 g/mol, XLogP of 3.87, 12 rotatable bonds, 4 hydrogen bond donors, and 5 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-(cyclopropylmethyl)carbamate is sourced from PubChem (CID 20579313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).