(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

C27H29N5O2 — CID 58613601

IUPAC(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
SMILESCc1cc(CN(CCc2c[nH]c3ccccc23)C2CCc3cc(/C=C/C(=O)NO)ccc32)n[nH]1
InChIInChI=1S/C27H29N5O2/c1-18-14-22(30-29-18)17-32(13-12-21-16-28-25-5-3-2-4-23(21)25)26-10-8-20-15-19(6-9-24(20)26)7-11-27(33)31-34/h2-7,9,11,14-16,26,28,34H,8,10,12-13,17H2,1H3,(H,29,30)(H,31,33)/b11-7+
InChIKeyMLPRGMIUDAMENS-YRNVUSSQSA-N
MW455.56 g/mol
LogP4.45
Rot. Bonds8

About (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

(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 (PubChem CID 58613601) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58613601
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name(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
SMILESCc1cc(CN(CCc2c[nH]c3ccccc23)C2CCc3cc(/C=C/C(=O)NO)ccc32)n[nH]1
InChIInChI=1S/C27H29N5O2/c1-18-14-22(30-29-18)17-32(13-12-21-16-28-25-5-3-2-4-23(21)25)26-10-8-20-15-19(6-9-24(20)26)7-11-27(33)31-34/h2-7,9,11,14-16,26,28,34H,8,10,12-13,17H2,1H3,(H,29,30)(H,31,33)/b11-7+
InChIKeyMLPRGMIUDAMENS-YRNVUSSQSA-N
XLogP4.45
TPSA97.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.45
H-Bond Donors ≤ 54
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

(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
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
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)-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-(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-hydroxy-2-methylpropyl)-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 76838702
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-methylpiperazin-1-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 76838719
5-[[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide
CID 58613855
5-[[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-methyl-1H-pyrrole-2-carboxamide
CID 76838151
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(CN(CCc2c[nH]c3ccccc23)C2CCc3cc(/C=C/C(=O)NO)ccc32)n[nH]1.
What is the InChIKey of (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?
The InChIKey is MLPRGMIUDAMENS-YRNVUSSQSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-18-14-22(30-29-18)17-32(13-12-21-16-28-25-5-3-2-4-23(21)25)26-10-8-20-15-19(6-9-24(20)26)7-11-27(33)31-34/h2-7,9,11,14-16,26,28,34H,8,10,12-13,17H2,1H3,(H,29,30)(H,31,33)/b11-7+.
What are the key properties of (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?
(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 has a molecular weight of 455.56 g/mol, XLogP of 4.45, 8 rotatable bonds, 4 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-[(5-methyl-1H-pyrazol-3-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide is sourced from PubChem (CID 58613601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).