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

C26H30N4O4 — CID 76838121

IUPAC3-[1-[2-[1-(2-amino-2-oxoethyl)indol-3-yl]ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
SMILESNC(=O)Cn1cc(CCN(CCO)C2CCc3cc(C=CC(=O)NO)ccc32)c2ccccc21
InChIInChI=1S/C26H30N4O4/c27-25(32)17-30-16-20(21-3-1-2-4-23(21)30)11-12-29(13-14-31)24-9-7-19-15-18(5-8-22(19)24)6-10-26(33)28-34/h1-6,8,10,15-16,24,31,34H,7,9,11-14,17H2,(H2,27,32)(H,28,33)
InChIKeyWPMJJQZPQZOPOG-UHFFFAOYSA-N
MW462.55 g/mol
LogP2.17
Rot. Bonds10

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

3-[1-[2-[1-(2-amino-2-oxoethyl)indol-3-yl]ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide (PubChem CID 76838121) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is 3-[1-[2-[1-(2-amino-2-oxoethyl)indol-3-yl]ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name3-[1-[2-[1-(2-amino-2-oxoethyl)indol-3-yl]ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
PubChem CID76838121
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Name3-[1-[2-[1-(2-amino-2-oxoethyl)indol-3-yl]ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
SMILESNC(=O)Cn1cc(CCN(CCO)C2CCc3cc(C=CC(=O)NO)ccc32)c2ccccc21
InChIInChI=1S/C26H30N4O4/c27-25(32)17-30-16-20(21-3-1-2-4-23(21)30)11-12-29(13-14-31)24-9-7-19-15-18(5-8-22(19)24)6-10-26(33)28-34/h1-6,8,10,15-16,24,31,34H,7,9,11-14,17H2,(H2,27,32)(H,28,33)
InChIKeyWPMJJQZPQZOPOG-UHFFFAOYSA-N
XLogP2.17
TPSA120.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.17
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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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[1-(2-amino-2-oxoethyl)indol-3-yl]ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of 3-[1-[2-[1-(2-amino-2-oxoethyl)indol-3-yl]ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide (CID 76838121) is 3-[1-[2-[1-(2-amino-2-oxoethyl)indol-3-yl]ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for 3-[1-[2-[1-(2-amino-2-oxoethyl)indol-3-yl]ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for 3-[1-[2-[1-(2-amino-2-oxoethyl)indol-3-yl]ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide is NC(=O)Cn1cc(CCN(CCO)C2CCc3cc(C=CC(=O)NO)ccc32)c2ccccc21.
What is the InChIKey of 3-[1-[2-[1-(2-amino-2-oxoethyl)indol-3-yl]ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
The InChIKey is WPMJJQZPQZOPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4/c27-25(32)17-30-16-20(21-3-1-2-4-23(21)30)11-12-29(13-14-31)24-9-7-19-15-18(5-8-22(19)24)6-10-26(33)28-34/h1-6,8,10,15-16,24,31,34H,7,9,11-14,17H2,(H2,27,32)(H,28,33).
What are the key properties of 3-[1-[2-[1-(2-amino-2-oxoethyl)indol-3-yl]ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
3-[1-[2-[1-(2-amino-2-oxoethyl)indol-3-yl]ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide has a molecular weight of 462.55 g/mol, XLogP of 2.17, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[1-(2-amino-2-oxoethyl)indol-3-yl]ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 76838121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).