(E)-3-[1-[(4-chloro-2-methyl-1H-pyrazol-2-ium-5-yl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide

C27H29ClN5O2+ — CID 58614055

IUPAC(E)-3-[1-[(4-chloro-2-methyl-1H-pyrazol-2-ium-5-yl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
SMILESC[n+]1cc(Cl)c(CN(CCc2c[nH]c3ccccc23)C2CCc3cc(/C=C/C(=O)NO)ccc32)[nH]1
InChIInChI=1S/C27H28ClN5O2/c1-32-16-23(28)25(30-32)17-33(13-12-20-15-29-24-5-3-2-4-21(20)24)26-10-8-19-14-18(6-9-22(19)26)7-11-27(34)31-35/h2-7,9,11,14-16,26,29H,8,10,12-13,17H2,1H3,(H2,31,34,35)/p+1/b11-7+
InChIKeyGPAUHZQNOJBMES-YRNVUSSQSA-O
MW491.02 g/mol
LogP4.22
Rot. Bonds8

About (E)-3-[1-[(4-chloro-2-methyl-1H-pyrazol-2-ium-5-yl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide

(E)-3-[1-[(4-chloro-2-methyl-1H-pyrazol-2-ium-5-yl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide (PubChem CID 58614055) has the molecular formula C27H29ClN5O2+ and a molecular weight of 491.02 g/mol. Its IUPAC name is (E)-3-[1-[(4-chloro-2-methyl-1H-pyrazol-2-ium-5-yl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-[(4-chloro-2-methyl-1H-pyrazol-2-ium-5-yl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
PubChem CID58614055
Molecular FormulaC27H29ClN5O2+
Molecular Weight491.02 g/mol
Exact Mass490.20
IUPAC Name(E)-3-[1-[(4-chloro-2-methyl-1H-pyrazol-2-ium-5-yl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
SMILESC[n+]1cc(Cl)c(CN(CCc2c[nH]c3ccccc23)C2CCc3cc(/C=C/C(=O)NO)ccc32)[nH]1
InChIInChI=1S/C27H28ClN5O2/c1-32-16-23(28)25(30-32)17-33(13-12-20-15-29-24-5-3-2-4-21(20)24)26-10-8-19-14-18(6-9-22(19)26)7-11-27(34)31-35/h2-7,9,11,14-16,26,29H,8,10,12-13,17H2,1H3,(H2,31,34,35)/p+1/b11-7+
InChIKeyGPAUHZQNOJBMES-YRNVUSSQSA-O
XLogP4.22
TPSA88.03 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.02
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (E)-3-[1-[(4-chloro-2-methyl-1H-pyrazol-2-ium-5-yl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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)-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)-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
(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
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
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
(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-[[4-(methylsulfamoyl)phenyl]methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 58614330
(E)-3-[1-[(3,4-dichloro-1H-pyrrol-2-yl)methyl-[2-(6-fluoro-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 58613720

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(4-chloro-2-methyl-1H-pyrazol-2-ium-5-yl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[1-[(4-chloro-2-methyl-1H-pyrazol-2-ium-5-yl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide (CID 58614055) is (E)-3-[1-[(4-chloro-2-methyl-1H-pyrazol-2-ium-5-yl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[1-[(4-chloro-2-methyl-1H-pyrazol-2-ium-5-yl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[1-[(4-chloro-2-methyl-1H-pyrazol-2-ium-5-yl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide is C[n+]1cc(Cl)c(CN(CCc2c[nH]c3ccccc23)C2CCc3cc(/C=C/C(=O)NO)ccc32)[nH]1.
What is the InChIKey of (E)-3-[1-[(4-chloro-2-methyl-1H-pyrazol-2-ium-5-yl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
The InChIKey is GPAUHZQNOJBMES-YRNVUSSQSA-O. The full InChI is InChI=1S/C27H28ClN5O2/c1-32-16-23(28)25(30-32)17-33(13-12-20-15-29-24-5-3-2-4-21(20)24)26-10-8-19-14-18(6-9-22(19)26)7-11-27(34)31-35/h2-7,9,11,14-16,26,29H,8,10,12-13,17H2,1H3,(H2,31,34,35)/p+1/b11-7+.
What are the key properties of (E)-3-[1-[(4-chloro-2-methyl-1H-pyrazol-2-ium-5-yl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
(E)-3-[1-[(4-chloro-2-methyl-1H-pyrazol-2-ium-5-yl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide has a molecular weight of 491.02 g/mol, XLogP of 4.22, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(4-chloro-2-methyl-1H-pyrazol-2-ium-5-yl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 58614055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).