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

C26H32N4O3 — CID 144858680

IUPAC2,3-dihydro-1H-pyrrole;(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(1H-indol-4-yl)ethyl]amino]methyl]phenyl]prop-2-enamide
SMILESC1=CNCC1.O=C(/C=C/c1ccc(CN(CCO)CCc2cccc3[nH]ccc23)cc1)NO
InChIInChI=1S/C22H25N3O3.C4H7N/c26-15-14-25(13-11-19-2-1-3-21-20(19)10-12-23-21)16-18-6-4-17(5-7-18)8-9-22(27)24-28;1-2-4-5-3-1/h1-10,12,23,26,28H,11,13-16H2,(H,24,27);1,3,5H,2,4H2/b9-8+;
InChIKeyKJTREABJTCGCHR-HRNDJLQDSA-N
MW448.57 g/mol
LogP3.22
Rot. Bonds9

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

2,3-dihydro-1H-pyrrole;(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(1H-indol-4-yl)ethyl]amino]methyl]phenyl]prop-2-enamide (PubChem CID 144858680) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is 2,3-dihydro-1H-pyrrole;(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(1H-indol-4-yl)ethyl]amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name2,3-dihydro-1H-pyrrole;(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(1H-indol-4-yl)ethyl]amino]methyl]phenyl]prop-2-enamide
PubChem CID144858680
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name2,3-dihydro-1H-pyrrole;(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(1H-indol-4-yl)ethyl]amino]methyl]phenyl]prop-2-enamide
SMILESC1=CNCC1.O=C(/C=C/c1ccc(CN(CCO)CCc2cccc3[nH]ccc23)cc1)NO
InChIInChI=1S/C22H25N3O3.C4H7N/c26-15-14-25(13-11-19-2-1-3-21-20(19)10-12-23-21)16-18-6-4-17(5-7-18)8-9-22(27)24-28;1-2-4-5-3-1/h1-10,12,23,26,28H,11,13-16H2,(H,24,27);1,3,5H,2,4H2/b9-8+;
InChIKeyKJTREABJTCGCHR-HRNDJLQDSA-N
XLogP3.22
TPSA100.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.22
H-Bond Donors ≤ 55
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

(E)-3-[4-[[ethyl-[2-(1H-indol-4-yl)ethyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 118150331
ethane;(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide
CID 90853890
(E)-3-[2-fluoro-4-[[2-hydroxyethyl-[2-(1H-indol-4-yl)ethyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 118150300
(E)-N-hydroxy-3-[4-[[2-hydroxyethyl(1H-indol-3-ylmethyl)amino]methyl]phenyl]prop-2-enamide
CID 20579430
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
(E)-N-hydroxy-3-[5-[[2-hydroxyethyl-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]amino]methyl]-2-pyridinyl]prop-2-enamide
CID 118150802
(E)-3-[4-[[acetyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 20579514
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
N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(1H-indol-6-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 76838547
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
4-[2-(1H-indol-3-yl)ethyl-[[4-[(E)-4-methyl-3-oxopent-1-enyl]phenyl]methyl]amino]-N-methylbutanamide
CID 142124083

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-pyrrole;(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(1H-indol-4-yl)ethyl]amino]methyl]phenyl]prop-2-enamide?
The IUPAC name of 2,3-dihydro-1H-pyrrole;(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(1H-indol-4-yl)ethyl]amino]methyl]phenyl]prop-2-enamide (CID 144858680) is 2,3-dihydro-1H-pyrrole;(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(1H-indol-4-yl)ethyl]amino]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for 2,3-dihydro-1H-pyrrole;(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(1H-indol-4-yl)ethyl]amino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for 2,3-dihydro-1H-pyrrole;(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(1H-indol-4-yl)ethyl]amino]methyl]phenyl]prop-2-enamide is C1=CNCC1.O=C(/C=C/c1ccc(CN(CCO)CCc2cccc3[nH]ccc23)cc1)NO.
What is the InChIKey of 2,3-dihydro-1H-pyrrole;(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(1H-indol-4-yl)ethyl]amino]methyl]phenyl]prop-2-enamide?
The InChIKey is KJTREABJTCGCHR-HRNDJLQDSA-N. The full InChI is InChI=1S/C22H25N3O3.C4H7N/c26-15-14-25(13-11-19-2-1-3-21-20(19)10-12-23-21)16-18-6-4-17(5-7-18)8-9-22(27)24-28;1-2-4-5-3-1/h1-10,12,23,26,28H,11,13-16H2,(H,24,27);1,3,5H,2,4H2/b9-8+;.
What are the key properties of 2,3-dihydro-1H-pyrrole;(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(1H-indol-4-yl)ethyl]amino]methyl]phenyl]prop-2-enamide?
2,3-dihydro-1H-pyrrole;(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(1H-indol-4-yl)ethyl]amino]methyl]phenyl]prop-2-enamide has a molecular weight of 448.57 g/mol, XLogP of 3.22, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-pyrrole;(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(1H-indol-4-yl)ethyl]amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 144858680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).