(E)-3-[4-[6-[2-tert-butyl-6-(methanesulfonamido)-1-methylsulfonylindol-3-yl]-4-iminohexan-3-yl]phenyl]-N-hydroxyprop-2-enamide

C29H38N4O6S2 — CID 174645587

IUPAC(E)-3-[4-[6-[2-tert-butyl-6-(methanesulfonamido)-1-methylsulfonylindol-3-yl]-4-iminohexan-3-yl]phenyl]-N-hydroxyprop-2-enamide
SMILES[H]/N=C(\CCc1c(C(C)(C)C)n(S(C)(=O)=O)c2cc(NS(C)(=O)=O)ccc12)C(CC)c1ccc(/C=C/C(=O)NO)cc1
InChIInChI=1S/C29H38N4O6S2/c1-7-22(20-11-8-19(9-12-20)10-17-27(34)31-35)25(30)16-15-24-23-14-13-21(32-40(5,36)37)18-26(23)33(41(6,38)39)28(24)29(2,3)4/h8-14,17-18,22,30,32,35H,7,15-16H2,1-6H3,(H,31,34)/b17-10+,30-25+
InChIKeyIIXGRHRBOZXONF-WIHBTWCISA-N
MW602.78 g/mol
LogP4.78
Rot. Bonds11

About (E)-3-[4-[6-[2-tert-butyl-6-(methanesulfonamido)-1-methylsulfonylindol-3-yl]-4-iminohexan-3-yl]phenyl]-N-hydroxyprop-2-enamide

(E)-3-[4-[6-[2-tert-butyl-6-(methanesulfonamido)-1-methylsulfonylindol-3-yl]-4-iminohexan-3-yl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 174645587) has the molecular formula C29H38N4O6S2 and a molecular weight of 602.78 g/mol. Its IUPAC name is (E)-3-[4-[6-[2-tert-butyl-6-(methanesulfonamido)-1-methylsulfonylindol-3-yl]-4-iminohexan-3-yl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[6-[2-tert-butyl-6-(methanesulfonamido)-1-methylsulfonylindol-3-yl]-4-iminohexan-3-yl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID174645587
Molecular FormulaC29H38N4O6S2
Molecular Weight602.78 g/mol
Exact Mass602.22
IUPAC Name(E)-3-[4-[6-[2-tert-butyl-6-(methanesulfonamido)-1-methylsulfonylindol-3-yl]-4-iminohexan-3-yl]phenyl]-N-hydroxyprop-2-enamide
SMILES[H]/N=C(\CCc1c(C(C)(C)C)n(S(C)(=O)=O)c2cc(NS(C)(=O)=O)ccc12)C(CC)c1ccc(/C=C/C(=O)NO)cc1
InChIInChI=1S/C29H38N4O6S2/c1-7-22(20-11-8-19(9-12-20)10-17-27(34)31-35)25(30)16-15-24-23-14-13-21(32-40(5,36)37)18-26(23)33(41(6,38)39)28(24)29(2,3)4/h8-14,17-18,22,30,32,35H,7,15-16H2,1-6H3,(H,31,34)/b17-10+,30-25+
InChIKeyIIXGRHRBOZXONF-WIHBTWCISA-N
XLogP4.78
TPSA158.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.78
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[6-[2-tert-butyl-6-(methanesulfonamido)-1-methylsulfonylindol-3-yl]-4-iminohexan-3-yl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[4-[6-[2-tert-butyl-6-(methanesulfonamido)-1-methylsulfonylindol-3-yl]-4-iminohexan-3-yl]phenyl]-N-hydroxyprop-2-enamide (CID 174645587) is (E)-3-[4-[6-[2-tert-butyl-6-(methanesulfonamido)-1-methylsulfonylindol-3-yl]-4-iminohexan-3-yl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[6-[2-tert-butyl-6-(methanesulfonamido)-1-methylsulfonylindol-3-yl]-4-iminohexan-3-yl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[4-[6-[2-tert-butyl-6-(methanesulfonamido)-1-methylsulfonylindol-3-yl]-4-iminohexan-3-yl]phenyl]-N-hydroxyprop-2-enamide is [H]/N=C(\CCc1c(C(C)(C)C)n(S(C)(=O)=O)c2cc(NS(C)(=O)=O)ccc12)C(CC)c1ccc(/C=C/C(=O)NO)cc1.
What is the InChIKey of (E)-3-[4-[6-[2-tert-butyl-6-(methanesulfonamido)-1-methylsulfonylindol-3-yl]-4-iminohexan-3-yl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is IIXGRHRBOZXONF-WIHBTWCISA-N. The full InChI is InChI=1S/C29H38N4O6S2/c1-7-22(20-11-8-19(9-12-20)10-17-27(34)31-35)25(30)16-15-24-23-14-13-21(32-40(5,36)37)18-26(23)33(41(6,38)39)28(24)29(2,3)4/h8-14,17-18,22,30,32,35H,7,15-16H2,1-6H3,(H,31,34)/b17-10+,30-25+.
What are the key properties of (E)-3-[4-[6-[2-tert-butyl-6-(methanesulfonamido)-1-methylsulfonylindol-3-yl]-4-iminohexan-3-yl]phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[4-[6-[2-tert-butyl-6-(methanesulfonamido)-1-methylsulfonylindol-3-yl]-4-iminohexan-3-yl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 602.78 g/mol, XLogP of 4.78, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[6-[2-tert-butyl-6-(methanesulfonamido)-1-methylsulfonylindol-3-yl]-4-iminohexan-3-yl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 174645587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).