(3aS,8bR)-8b-[2-(benzenesulfonyl)prop-2-enyl]-6-bromo-3-methyl-4-(3-methylbut-2-enyl)-1,3a-dihydropyrrolo[2,3-b]indol-2-one

C25H27BrN2O3S — CID 155936989

IUPAC(3aS,8bR)-8b-[2-(benzenesulfonyl)prop-2-enyl]-6-bromo-3-methyl-4-(3-methylbut-2-enyl)-1,3a-dihydropyrrolo[2,3-b]indol-2-one
SMILESC=C(C[C@@]12CC(=O)N(C)[C@@H]1N(CC=C(C)C)c1cc(Br)ccc12)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H27BrN2O3S/c1-17(2)12-13-28-22-14-19(26)10-11-21(22)25(16-23(29)27(4)24(25)28)15-18(3)32(30,31)20-8-6-5-7-9-20/h5-12,14,24H,3,13,15-16H2,1-2,4H3/t24-,25+/m1/s1
InChIKeyFIJINNHTZZYMAJ-RPBOFIJWSA-N
MW515.47 g/mol
LogP5.04
Rot. Bonds6

About (3aS,8bR)-8b-[2-(benzenesulfonyl)prop-2-enyl]-6-bromo-3-methyl-4-(3-methylbut-2-enyl)-1,3a-dihydropyrrolo[2,3-b]indol-2-one

(3aS,8bR)-8b-[2-(benzenesulfonyl)prop-2-enyl]-6-bromo-3-methyl-4-(3-methylbut-2-enyl)-1,3a-dihydropyrrolo[2,3-b]indol-2-one (PubChem CID 155936989) has the molecular formula C25H27BrN2O3S and a molecular weight of 515.47 g/mol. Its IUPAC name is (3aS,8bR)-8b-[2-(benzenesulfonyl)prop-2-enyl]-6-bromo-3-methyl-4-(3-methylbut-2-enyl)-1,3a-dihydropyrrolo[2,3-b]indol-2-one.

Molecular Properties

Compound Name(3aS,8bR)-8b-[2-(benzenesulfonyl)prop-2-enyl]-6-bromo-3-methyl-4-(3-methylbut-2-enyl)-1,3a-dihydropyrrolo[2,3-b]indol-2-one
PubChem CID155936989
Molecular FormulaC25H27BrN2O3S
Molecular Weight515.47 g/mol
Exact Mass514.09
IUPAC Name(3aS,8bR)-8b-[2-(benzenesulfonyl)prop-2-enyl]-6-bromo-3-methyl-4-(3-methylbut-2-enyl)-1,3a-dihydropyrrolo[2,3-b]indol-2-one
SMILESC=C(C[C@@]12CC(=O)N(C)[C@@H]1N(CC=C(C)C)c1cc(Br)ccc12)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H27BrN2O3S/c1-17(2)12-13-28-22-14-19(26)10-11-21(22)25(16-23(29)27(4)24(25)28)15-18(3)32(30,31)20-8-6-5-7-9-20/h5-12,14,24H,3,13,15-16H2,1-2,4H3/t24-,25+/m1/s1
InChIKeyFIJINNHTZZYMAJ-RPBOFIJWSA-N
XLogP5.04
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.47
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,8bR)-8b-[2-(benzenesulfonyl)prop-2-enyl]-6-bromo-3-methyl-4-(3-methylbut-2-enyl)-1,3a-dihydropyrrolo[2,3-b]indol-2-one?
The IUPAC name of (3aS,8bR)-8b-[2-(benzenesulfonyl)prop-2-enyl]-6-bromo-3-methyl-4-(3-methylbut-2-enyl)-1,3a-dihydropyrrolo[2,3-b]indol-2-one (CID 155936989) is (3aS,8bR)-8b-[2-(benzenesulfonyl)prop-2-enyl]-6-bromo-3-methyl-4-(3-methylbut-2-enyl)-1,3a-dihydropyrrolo[2,3-b]indol-2-one.
What is the SMILES notation for (3aS,8bR)-8b-[2-(benzenesulfonyl)prop-2-enyl]-6-bromo-3-methyl-4-(3-methylbut-2-enyl)-1,3a-dihydropyrrolo[2,3-b]indol-2-one?
The canonical SMILES for (3aS,8bR)-8b-[2-(benzenesulfonyl)prop-2-enyl]-6-bromo-3-methyl-4-(3-methylbut-2-enyl)-1,3a-dihydropyrrolo[2,3-b]indol-2-one is C=C(C[C@@]12CC(=O)N(C)[C@@H]1N(CC=C(C)C)c1cc(Br)ccc12)S(=O)(=O)c1ccccc1.
What is the InChIKey of (3aS,8bR)-8b-[2-(benzenesulfonyl)prop-2-enyl]-6-bromo-3-methyl-4-(3-methylbut-2-enyl)-1,3a-dihydropyrrolo[2,3-b]indol-2-one?
The InChIKey is FIJINNHTZZYMAJ-RPBOFIJWSA-N. The full InChI is InChI=1S/C25H27BrN2O3S/c1-17(2)12-13-28-22-14-19(26)10-11-21(22)25(16-23(29)27(4)24(25)28)15-18(3)32(30,31)20-8-6-5-7-9-20/h5-12,14,24H,3,13,15-16H2,1-2,4H3/t24-,25+/m1/s1.
What are the key properties of (3aS,8bR)-8b-[2-(benzenesulfonyl)prop-2-enyl]-6-bromo-3-methyl-4-(3-methylbut-2-enyl)-1,3a-dihydropyrrolo[2,3-b]indol-2-one?
(3aS,8bR)-8b-[2-(benzenesulfonyl)prop-2-enyl]-6-bromo-3-methyl-4-(3-methylbut-2-enyl)-1,3a-dihydropyrrolo[2,3-b]indol-2-one has a molecular weight of 515.47 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8bR)-8b-[2-(benzenesulfonyl)prop-2-enyl]-6-bromo-3-methyl-4-(3-methylbut-2-enyl)-1,3a-dihydropyrrolo[2,3-b]indol-2-one is sourced from PubChem (CID 155936989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).