(E)-4-[4-[6-[2-tert-butyl-6-(methanesulfonamido)-1-methylsulfonylindol-3-yl]-4-iminohexan-3-yl]phenyl]but-2-enoic acid

C30H39N3O6S2 — CID 174633069

IUPAC(E)-4-[4-[6-[2-tert-butyl-6-(methanesulfonamido)-1-methylsulfonylindol-3-yl]-4-iminohexan-3-yl]phenyl]but-2-enoic acid
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/C(=O)O)cc1
InChIInChI=1S/C30H39N3O6S2/c1-7-23(21-13-11-20(12-14-21)9-8-10-28(34)35)26(31)18-17-25-24-16-15-22(32-40(5,36)37)19-27(24)33(41(6,38)39)29(25)30(2,3)4/h8,10-16,19,23,31-32H,7,9,17-18H2,1-6H3,(H,34,35)/b10-8+,31-26+
InChIKeyRDSHXQWWIFFXMO-GNMMYDGYSA-N
MW601.79 g/mol
LogP5.45
Rot. Bonds12

About (E)-4-[4-[6-[2-tert-butyl-6-(methanesulfonamido)-1-methylsulfonylindol-3-yl]-4-iminohexan-3-yl]phenyl]but-2-enoic acid

(E)-4-[4-[6-[2-tert-butyl-6-(methanesulfonamido)-1-methylsulfonylindol-3-yl]-4-iminohexan-3-yl]phenyl]but-2-enoic acid (PubChem CID 174633069) has the molecular formula C30H39N3O6S2 and a molecular weight of 601.79 g/mol. Its IUPAC name is (E)-4-[4-[6-[2-tert-butyl-6-(methanesulfonamido)-1-methylsulfonylindol-3-yl]-4-iminohexan-3-yl]phenyl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-[6-[2-tert-butyl-6-(methanesulfonamido)-1-methylsulfonylindol-3-yl]-4-iminohexan-3-yl]phenyl]but-2-enoic acid
PubChem CID174633069
Molecular FormulaC30H39N3O6S2
Molecular Weight601.79 g/mol
Exact Mass601.23
IUPAC Name(E)-4-[4-[6-[2-tert-butyl-6-(methanesulfonamido)-1-methylsulfonylindol-3-yl]-4-iminohexan-3-yl]phenyl]but-2-enoic acid
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/C(=O)O)cc1
InChIInChI=1S/C30H39N3O6S2/c1-7-23(21-13-11-20(12-14-21)9-8-10-28(34)35)26(31)18-17-25-24-16-15-22(32-40(5,36)37)19-27(24)33(41(6,38)39)29(25)30(2,3)4/h8,10-16,19,23,31-32H,7,9,17-18H2,1-6H3,(H,34,35)/b10-8+,31-26+
InChIKeyRDSHXQWWIFFXMO-GNMMYDGYSA-N
XLogP5.45
TPSA146.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.79
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[6-[2-tert-butyl-6-(methanesulfonamido)-1-methylsulfonylindol-3-yl]-4-iminohexan-3-yl]phenyl]but-2-enoic acid?
The IUPAC name of (E)-4-[4-[6-[2-tert-butyl-6-(methanesulfonamido)-1-methylsulfonylindol-3-yl]-4-iminohexan-3-yl]phenyl]but-2-enoic acid (CID 174633069) is (E)-4-[4-[6-[2-tert-butyl-6-(methanesulfonamido)-1-methylsulfonylindol-3-yl]-4-iminohexan-3-yl]phenyl]but-2-enoic acid.
What is the SMILES notation for (E)-4-[4-[6-[2-tert-butyl-6-(methanesulfonamido)-1-methylsulfonylindol-3-yl]-4-iminohexan-3-yl]phenyl]but-2-enoic acid?
The canonical SMILES for (E)-4-[4-[6-[2-tert-butyl-6-(methanesulfonamido)-1-methylsulfonylindol-3-yl]-4-iminohexan-3-yl]phenyl]but-2-enoic acid 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/C(=O)O)cc1.
What is the InChIKey of (E)-4-[4-[6-[2-tert-butyl-6-(methanesulfonamido)-1-methylsulfonylindol-3-yl]-4-iminohexan-3-yl]phenyl]but-2-enoic acid?
The InChIKey is RDSHXQWWIFFXMO-GNMMYDGYSA-N. The full InChI is InChI=1S/C30H39N3O6S2/c1-7-23(21-13-11-20(12-14-21)9-8-10-28(34)35)26(31)18-17-25-24-16-15-22(32-40(5,36)37)19-27(24)33(41(6,38)39)29(25)30(2,3)4/h8,10-16,19,23,31-32H,7,9,17-18H2,1-6H3,(H,34,35)/b10-8+,31-26+.
What are the key properties of (E)-4-[4-[6-[2-tert-butyl-6-(methanesulfonamido)-1-methylsulfonylindol-3-yl]-4-iminohexan-3-yl]phenyl]but-2-enoic acid?
(E)-4-[4-[6-[2-tert-butyl-6-(methanesulfonamido)-1-methylsulfonylindol-3-yl]-4-iminohexan-3-yl]phenyl]but-2-enoic acid has a molecular weight of 601.79 g/mol, XLogP of 5.45, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[6-[2-tert-butyl-6-(methanesulfonamido)-1-methylsulfonylindol-3-yl]-4-iminohexan-3-yl]phenyl]but-2-enoic acid is sourced from PubChem (CID 174633069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).