(E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide

C28H30N4O2 — CID 58613820

IUPAC(E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
SMILESCn1cccc1CN(CCc1c[nH]c2ccccc12)C1CCc2cc(/C=C/C(=O)NO)ccc21
InChIInChI=1S/C28H30N4O2/c1-31-15-4-5-23(31)19-32(16-14-22-18-29-26-7-3-2-6-24(22)26)27-12-10-21-17-20(8-11-25(21)27)9-13-28(33)30-34/h2-9,11,13,15,17-18,27,29,34H,10,12,14,16,19H2,1H3,(H,30,33)/b13-9+
InChIKeyKFLGVBBHMUFHJI-UKTHLTGXSA-N
MW454.57 g/mol
LogP4.76
Rot. Bonds8

About (E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide

(E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide (PubChem CID 58613820) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
PubChem CID58613820
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC Name(E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
SMILESCn1cccc1CN(CCc1c[nH]c2ccccc12)C1CCc2cc(/C=C/C(=O)NO)ccc21
InChIInChI=1S/C28H30N4O2/c1-31-15-4-5-23(31)19-32(16-14-22-18-29-26-7-3-2-6-24(22)26)27-12-10-21-17-20(8-11-25(21)27)9-13-28(33)30-34/h2-9,11,13,15,17-18,27,29,34H,10,12,14,16,19H2,1H3,(H,30,33)/b13-9+
InChIKeyKFLGVBBHMUFHJI-UKTHLTGXSA-N
XLogP4.76
TPSA73.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-hydroxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 76838938
N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 76838719
(E)-3-[1-[(4,5-dimethyl-1H-pyrrol-2-yl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 58613916
(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-hydroxy-3-[1-[(2-hydroxy-2-methylpropyl)-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 76838702
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
3-[1-[(2,4-dimethyl-1H-pyrrol-3-yl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 76838255
3-[1-[2-(4-acetylpiperazin-1-yl)ethyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 76838850
(E)-3-[1-[(5-fluoro-2-hydroxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 58613521
3-[1-[(5-chloro-1H-pyrrol-2-yl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 76838620
(E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-[(5-methyl-1H-pyrazol-3-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 58613601
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

Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide (CID 58613820) is (E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide is Cn1cccc1CN(CCc1c[nH]c2ccccc12)C1CCc2cc(/C=C/C(=O)NO)ccc21.
What is the InChIKey of (E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide?
The InChIKey is KFLGVBBHMUFHJI-UKTHLTGXSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-31-15-4-5-23(31)19-32(16-14-22-18-29-26-7-3-2-6-24(22)26)27-12-10-21-17-20(8-11-25(21)27)9-13-28(33)30-34/h2-9,11,13,15,17-18,27,29,34H,10,12,14,16,19H2,1H3,(H,30,33)/b13-9+.
What are the key properties of (E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide?
(E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide has a molecular weight of 454.57 g/mol, XLogP of 4.76, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide is sourced from PubChem (CID 58613820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).