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

C29H37N5O2 — CID 76838719

IUPACN-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
SMILESCN1CCN(CCN(CCc2c[nH]c3ccccc23)C2CCc3cc(C=CC(=O)NO)ccc32)CC1
InChIInChI=1S/C29H37N5O2/c1-32-14-16-33(17-15-32)18-19-34(13-12-24-21-30-27-5-3-2-4-25(24)27)28-10-8-23-20-22(6-9-26(23)28)7-11-29(35)31-36/h2-7,9,11,20-21,28,30,36H,8,10,12-19H2,1H3,(H,31,35)
InChIKeyVHTDRTVTRWIRBP-UHFFFAOYSA-N
MW487.65 g/mol
LogP3.47
Rot. Bonds9

About 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

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 (PubChem CID 76838719) has the molecular formula C29H37N5O2 and a molecular weight of 487.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID76838719
Molecular FormulaC29H37N5O2
Molecular Weight487.65 g/mol
Exact Mass487.29
IUPAC NameN-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
SMILESCN1CCN(CCN(CCc2c[nH]c3ccccc23)C2CCc3cc(C=CC(=O)NO)ccc32)CC1
InChIInChI=1S/C29H37N5O2/c1-32-14-16-33(17-15-32)18-19-34(13-12-24-21-30-27-5-3-2-4-25(24)27)28-10-8-23-20-22(6-9-26(23)28)7-11-29(35)31-36/h2-7,9,11,20-21,28,30,36H,8,10,12-19H2,1H3,(H,31,35)
InChIKeyVHTDRTVTRWIRBP-UHFFFAOYSA-N
XLogP3.47
TPSA74.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 53.47
H-Bond Donors ≤ 53
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

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
N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 76838002
[4-[2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(1H-indol-3-yl)ethyl]amino]ethyl]piperazin-1-yl]methanesulfinate
CID 174503456
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
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
(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
(E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(3-morpholin-4-yl-3-oxopropyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 58613819
N-[2-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(1H-indol-3-yl)ethyl]amino]ethyl]morpholine-4-carboxamide
CID 58614072
(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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(CCN(CCc2c[nH]c3ccccc23)C2CCc3cc(C=CC(=O)NO)ccc32)CC1.
What is the InChIKey of 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?
The InChIKey is VHTDRTVTRWIRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O2/c1-32-14-16-33(17-15-32)18-19-34(13-12-24-21-30-27-5-3-2-4-25(24)27)28-10-8-23-20-22(6-9-26(23)28)7-11-29(35)31-36/h2-7,9,11,20-21,28,30,36H,8,10,12-19H2,1H3,(H,31,35).
What are the key properties of 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?
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 has a molecular weight of 487.65 g/mol, XLogP of 3.47, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 76838719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).