(E)-N-hydroxy-3-[(1R)-1-[2-hydroxyethyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide

C25H29N3O4 — CID 87922978

IUPAC(E)-N-hydroxy-3-[(1R)-1-[2-hydroxyethyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
SMILESCOc1ccc2c(CCN(CCO)[C@@H]3CCc4cc(/C=C/C(=O)NO)ccc43)c[nH]c2c1
InChIInChI=1S/C25H29N3O4/c1-32-20-5-7-21-19(16-26-23(21)15-20)10-11-28(12-13-29)24-8-4-18-14-17(2-6-22(18)24)3-9-25(30)27-31/h2-3,5-7,9,14-16,24,26,29,31H,4,8,10-13H2,1H3,(H,27,30)/b9-3+/t24-/m1/s1
InChIKeyJSYNKBNULFMRRY-NXCUKIJISA-N
MW435.52 g/mol
LogP3.22
Rot. Bonds9

About (E)-N-hydroxy-3-[(1R)-1-[2-hydroxyethyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide

(E)-N-hydroxy-3-[(1R)-1-[2-hydroxyethyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide (PubChem CID 87922978) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[(1R)-1-[2-hydroxyethyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[(1R)-1-[2-hydroxyethyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
PubChem CID87922978
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name(E)-N-hydroxy-3-[(1R)-1-[2-hydroxyethyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
SMILESCOc1ccc2c(CCN(CCO)[C@@H]3CCc4cc(/C=C/C(=O)NO)ccc43)c[nH]c2c1
InChIInChI=1S/C25H29N3O4/c1-32-20-5-7-21-19(16-26-23(21)15-20)10-11-28(12-13-29)24-8-4-18-14-17(2-6-22(18)24)3-9-25(30)27-31/h2-3,5-7,9,14-16,24,26,29,31H,4,8,10-13H2,1H3,(H,27,30)/b9-3+/t24-/m1/s1
InChIKeyJSYNKBNULFMRRY-NXCUKIJISA-N
XLogP3.22
TPSA97.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.22
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

N-hydroxy-3-[1-[2-hydroxyethyl-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 76838654
3-[1-[ethyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 76838015
(E)-3-[1-[(4,5-dimethyl-1H-pyrrol-2-yl)methyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 58614017
3-[1-[(4,5-dichloro-1H-pyrrol-2-yl)methyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 76838169
3-[1-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 76838846
3-[(1S)-1-[2-(2,5-dimethoxyphenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 173194731
(E)-N-hydroxy-3-[1-[2-hydroxyethyl-[2-(5-methoxy-1H-indol-2-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 58614122
(E)-N-hydroxy-3-[1-[2-(2-hydroxyethoxy)ethyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 58614458
methyl (E)-3-[1-[(1,3-dimethylpyrazol-4-yl)methyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 58613602
3-[1-[2-(6-chloro-1H-indol-3-yl)ethyl-methylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 76838127
N-hydroxy-3-[(1S)-1-[3-hydroxypropyl-[2-(4-methoxyphenyl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 90969801
N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(2-methylpropyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 76838721

Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[(1R)-1-[2-hydroxyethyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[(1R)-1-[2-hydroxyethyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide (CID 87922978) is (E)-N-hydroxy-3-[(1R)-1-[2-hydroxyethyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[(1R)-1-[2-hydroxyethyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[(1R)-1-[2-hydroxyethyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide is COc1ccc2c(CCN(CCO)[C@@H]3CCc4cc(/C=C/C(=O)NO)ccc43)c[nH]c2c1.
What is the InChIKey of (E)-N-hydroxy-3-[(1R)-1-[2-hydroxyethyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide?
The InChIKey is JSYNKBNULFMRRY-NXCUKIJISA-N. The full InChI is InChI=1S/C25H29N3O4/c1-32-20-5-7-21-19(16-26-23(21)15-20)10-11-28(12-13-29)24-8-4-18-14-17(2-6-22(18)24)3-9-25(30)27-31/h2-3,5-7,9,14-16,24,26,29,31H,4,8,10-13H2,1H3,(H,27,30)/b9-3+/t24-/m1/s1.
What are the key properties of (E)-N-hydroxy-3-[(1R)-1-[2-hydroxyethyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide?
(E)-N-hydroxy-3-[(1R)-1-[2-hydroxyethyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide has a molecular weight of 435.52 g/mol, XLogP of 3.22, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[(1R)-1-[2-hydroxyethyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide is sourced from PubChem (CID 87922978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).