(E)-N-hydroxy-3-[4-[(3S)-4-imino-6-(2-methyl-1H-indol-3-yl)-5-oxohexan-3-yl]phenyl]prop-2-enamide

C24H25N3O3 — CID 174633047

IUPAC(E)-N-hydroxy-3-[4-[(3S)-4-imino-6-(2-methyl-1H-indol-3-yl)-5-oxohexan-3-yl]phenyl]prop-2-enamide
SMILES[H]/N=C(\C(=O)Cc1c(C)[nH]c2ccccc12)[C@@H](CC)c1ccc(/C=C/C(=O)NO)cc1
InChIInChI=1S/C24H25N3O3/c1-3-18(17-11-8-16(9-12-17)10-13-23(29)27-30)24(25)22(28)14-20-15(2)26-21-7-5-4-6-19(20)21/h4-13,18,25-26,30H,3,14H2,1-2H3,(H,27,29)/b13-10+,25-24-/t18-/m0/s1
InChIKeyOVJDCZIHBZFNMF-HDHCHJLBSA-N
MW403.48 g/mol
LogP4.32
Rot. Bonds8

About (E)-N-hydroxy-3-[4-[(3S)-4-imino-6-(2-methyl-1H-indol-3-yl)-5-oxohexan-3-yl]phenyl]prop-2-enamide

(E)-N-hydroxy-3-[4-[(3S)-4-imino-6-(2-methyl-1H-indol-3-yl)-5-oxohexan-3-yl]phenyl]prop-2-enamide (PubChem CID 174633047) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[4-[(3S)-4-imino-6-(2-methyl-1H-indol-3-yl)-5-oxohexan-3-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[4-[(3S)-4-imino-6-(2-methyl-1H-indol-3-yl)-5-oxohexan-3-yl]phenyl]prop-2-enamide
PubChem CID174633047
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name(E)-N-hydroxy-3-[4-[(3S)-4-imino-6-(2-methyl-1H-indol-3-yl)-5-oxohexan-3-yl]phenyl]prop-2-enamide
SMILES[H]/N=C(\C(=O)Cc1c(C)[nH]c2ccccc12)[C@@H](CC)c1ccc(/C=C/C(=O)NO)cc1
InChIInChI=1S/C24H25N3O3/c1-3-18(17-11-8-16(9-12-17)10-13-23(29)27-30)24(25)22(28)14-20-15(2)26-21-7-5-4-6-19(20)21/h4-13,18,25-26,30H,3,14H2,1-2H3,(H,27,29)/b13-10+,25-24-/t18-/m0/s1
InChIKeyOVJDCZIHBZFNMF-HDHCHJLBSA-N
XLogP4.32
TPSA106.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethane;(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide
CID 156839616
CID 87691051
CID 87691051
(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide;hydrate
CID 76972289
N-hydroxy-3-[4-[(1R)-1-[2-[(2-methyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]ethyl]phenyl]prop-2-enamide
CID 172995437
(E)-N-hydroxy-3-[4-[(3R)-4-imino-6-(2-methylpyrazolo[1,5-a]pyridin-3-yl)hexan-3-yl]phenyl]prop-2-enamide
CID 174645547
(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide;methyl (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoate
CID 158441021
(E)-N-hydroxy-3-[2-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide
CID 87306269
N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-3-phenylprop-2-enamide
CID 4061061
N-hydroxy-3-[4-[[(2S,4R)-4-hydroxy-2-[(2-methyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]prop-2-enamide
CID 123559616
(E)-3-[4-[(3S)-6-(4-chlorophenyl)-4-iminohexan-3-yl]phenyl]-N-hydroxyprop-2-enamide
CID 174645500
(E)-3-[4-[[(2S,4S)-4-amino-2-[(2-methyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 58183013
(E)-N-hydroxy-3-[4-[(3S)-4-imino-6-(5-methylpyrazol-1-yl)hexan-3-yl]phenyl]prop-2-enamide
CID 174645598

Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[4-[(3S)-4-imino-6-(2-methyl-1H-indol-3-yl)-5-oxohexan-3-yl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[4-[(3S)-4-imino-6-(2-methyl-1H-indol-3-yl)-5-oxohexan-3-yl]phenyl]prop-2-enamide (CID 174633047) is (E)-N-hydroxy-3-[4-[(3S)-4-imino-6-(2-methyl-1H-indol-3-yl)-5-oxohexan-3-yl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[4-[(3S)-4-imino-6-(2-methyl-1H-indol-3-yl)-5-oxohexan-3-yl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[4-[(3S)-4-imino-6-(2-methyl-1H-indol-3-yl)-5-oxohexan-3-yl]phenyl]prop-2-enamide is [H]/N=C(\C(=O)Cc1c(C)[nH]c2ccccc12)[C@@H](CC)c1ccc(/C=C/C(=O)NO)cc1.
What is the InChIKey of (E)-N-hydroxy-3-[4-[(3S)-4-imino-6-(2-methyl-1H-indol-3-yl)-5-oxohexan-3-yl]phenyl]prop-2-enamide?
The InChIKey is OVJDCZIHBZFNMF-HDHCHJLBSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-3-18(17-11-8-16(9-12-17)10-13-23(29)27-30)24(25)22(28)14-20-15(2)26-21-7-5-4-6-19(20)21/h4-13,18,25-26,30H,3,14H2,1-2H3,(H,27,29)/b13-10+,25-24-/t18-/m0/s1.
What are the key properties of (E)-N-hydroxy-3-[4-[(3S)-4-imino-6-(2-methyl-1H-indol-3-yl)-5-oxohexan-3-yl]phenyl]prop-2-enamide?
(E)-N-hydroxy-3-[4-[(3S)-4-imino-6-(2-methyl-1H-indol-3-yl)-5-oxohexan-3-yl]phenyl]prop-2-enamide has a molecular weight of 403.48 g/mol, XLogP of 4.32, 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-[4-[(3S)-4-imino-6-(2-methyl-1H-indol-3-yl)-5-oxohexan-3-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 174633047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).