3-[(1S)-1-[2-(2,5-dimethoxyphenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide

C24H30N2O5 — CID 173194731

IUPAC3-[(1S)-1-[2-(2,5-dimethoxyphenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
SMILESCOc1ccc(OC)c(CCN(CCO)[C@H]2CCc3cc(C=CC(=O)NO)ccc32)c1
InChIInChI=1S/C24H30N2O5/c1-30-20-6-9-23(31-2)19(16-20)11-12-26(13-14-27)22-8-5-18-15-17(3-7-21(18)22)4-10-24(28)25-29/h3-4,6-7,9-10,15-16,22,27,29H,5,8,11-14H2,1-2H3,(H,25,28)/t22-/m0/s1
InChIKeyDZWOTOQMXQMHLV-QFIPXVFZSA-N
MW426.51 g/mol
LogP2.75
Rot. Bonds10

About 3-[(1S)-1-[2-(2,5-dimethoxyphenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide

3-[(1S)-1-[2-(2,5-dimethoxyphenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide (PubChem CID 173194731) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is 3-[(1S)-1-[2-(2,5-dimethoxyphenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name3-[(1S)-1-[2-(2,5-dimethoxyphenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
PubChem CID173194731
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Name3-[(1S)-1-[2-(2,5-dimethoxyphenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
SMILESCOc1ccc(OC)c(CCN(CCO)[C@H]2CCc3cc(C=CC(=O)NO)ccc32)c1
InChIInChI=1S/C24H30N2O5/c1-30-20-6-9-23(31-2)19(16-20)11-12-26(13-14-27)22-8-5-18-15-17(3-7-21(18)22)4-10-24(28)25-29/h3-4,6-7,9-10,15-16,22,27,29H,5,8,11-14H2,1-2H3,(H,25,28)/t22-/m0/s1
InChIKeyDZWOTOQMXQMHLV-QFIPXVFZSA-N
XLogP2.75
TPSA91.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 52.75
H-Bond Donors ≤ 53
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

(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
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
(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
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-[(1S)-1-[2-hydroxyethyl-[2-(2-methylphenyl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 173194718
(E)-N-hydroxy-3-[1-[3-hydroxypropyl-[2-(3-methoxyphenyl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 58614521
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-[2-(4-fluorophenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 58614328
methyl (E)-3-[1-[2-(2-fluorophenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 58614513
3-[1-[2-(2-chlorophenyl)ethyl-(3-hydroxypropyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 76837994
(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
methyl 3-[1-[2-(2,5-dimethylphenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 76837948

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[2-(2,5-dimethoxyphenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of 3-[(1S)-1-[2-(2,5-dimethoxyphenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide (CID 173194731) is 3-[(1S)-1-[2-(2,5-dimethoxyphenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for 3-[(1S)-1-[2-(2,5-dimethoxyphenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for 3-[(1S)-1-[2-(2,5-dimethoxyphenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide is COc1ccc(OC)c(CCN(CCO)[C@H]2CCc3cc(C=CC(=O)NO)ccc32)c1.
What is the InChIKey of 3-[(1S)-1-[2-(2,5-dimethoxyphenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
The InChIKey is DZWOTOQMXQMHLV-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-30-20-6-9-23(31-2)19(16-20)11-12-26(13-14-27)22-8-5-18-15-17(3-7-21(18)22)4-10-24(28)25-29/h3-4,6-7,9-10,15-16,22,27,29H,5,8,11-14H2,1-2H3,(H,25,28)/t22-/m0/s1.
What are the key properties of 3-[(1S)-1-[2-(2,5-dimethoxyphenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
3-[(1S)-1-[2-(2,5-dimethoxyphenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide has a molecular weight of 426.51 g/mol, XLogP of 2.75, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[2-(2,5-dimethoxyphenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 173194731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).