[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]-[(4R)-2-benzyl-3-oxo-1,2-oxazolidin-4-yl]carbamic acid

C24H28N4O4 — CID 54030108

IUPAC[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]-[(4R)-2-benzyl-3-oxo-1,2-oxazolidin-4-yl]carbamic acid
SMILESCN1CC[C@@]2(C)c3cc(N(C(=O)O)[C@@H]4CON(Cc5ccccc5)C4=O)ccc3N(C)[C@@H]12
InChIInChI=1S/C24H28N4O4/c1-24-11-12-25(2)22(24)26(3)19-10-9-17(13-18(19)24)28(23(30)31)20-15-32-27(21(20)29)14-16-7-5-4-6-8-16/h4-10,13,20,22H,11-12,14-15H2,1-3H3,(H,30,31)/t20-,22-,24+/m1/s1
InChIKeyLEZBHCPRQFAGGA-BKULYWANSA-N
MW436.51 g/mol
LogP2.88
Rot. Bonds4

About [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]-[(4R)-2-benzyl-3-oxo-1,2-oxazolidin-4-yl]carbamic acid

[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]-[(4R)-2-benzyl-3-oxo-1,2-oxazolidin-4-yl]carbamic acid (PubChem CID 54030108) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]-[(4R)-2-benzyl-3-oxo-1,2-oxazolidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]-[(4R)-2-benzyl-3-oxo-1,2-oxazolidin-4-yl]carbamic acid
PubChem CID54030108
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]-[(4R)-2-benzyl-3-oxo-1,2-oxazolidin-4-yl]carbamic acid
SMILESCN1CC[C@@]2(C)c3cc(N(C(=O)O)[C@@H]4CON(Cc5ccccc5)C4=O)ccc3N(C)[C@@H]12
InChIInChI=1S/C24H28N4O4/c1-24-11-12-25(2)22(24)26(3)19-10-9-17(13-18(19)24)28(23(30)31)20-15-32-27(21(20)29)14-16-7-5-4-6-8-16/h4-10,13,20,22H,11-12,14-15H2,1-3H3,(H,30,31)/t20-,22-,24+/m1/s1
InChIKeyLEZBHCPRQFAGGA-BKULYWANSA-N
XLogP2.88
TPSA76.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]-[(4R)-2-benzyl-3-oxo-1,2-oxazolidin-4-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]-[(4R)-2-benzyl-3-oxo-1,2-oxazolidin-4-yl]carbamic acid?
The IUPAC name of [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]-[(4R)-2-benzyl-3-oxo-1,2-oxazolidin-4-yl]carbamic acid (CID 54030108) is [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]-[(4R)-2-benzyl-3-oxo-1,2-oxazolidin-4-yl]carbamic acid.
What is the SMILES notation for [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]-[(4R)-2-benzyl-3-oxo-1,2-oxazolidin-4-yl]carbamic acid?
The canonical SMILES for [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]-[(4R)-2-benzyl-3-oxo-1,2-oxazolidin-4-yl]carbamic acid is CN1CC[C@@]2(C)c3cc(N(C(=O)O)[C@@H]4CON(Cc5ccccc5)C4=O)ccc3N(C)[C@@H]12.
What is the InChIKey of [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]-[(4R)-2-benzyl-3-oxo-1,2-oxazolidin-4-yl]carbamic acid?
The InChIKey is LEZBHCPRQFAGGA-BKULYWANSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-24-11-12-25(2)22(24)26(3)19-10-9-17(13-18(19)24)28(23(30)31)20-15-32-27(21(20)29)14-16-7-5-4-6-8-16/h4-10,13,20,22H,11-12,14-15H2,1-3H3,(H,30,31)/t20-,22-,24+/m1/s1.
What are the key properties of [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]-[(4R)-2-benzyl-3-oxo-1,2-oxazolidin-4-yl]carbamic acid?
[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]-[(4R)-2-benzyl-3-oxo-1,2-oxazolidin-4-yl]carbamic acid has a molecular weight of 436.51 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]-[(4R)-2-benzyl-3-oxo-1,2-oxazolidin-4-yl]carbamic acid is sourced from PubChem (CID 54030108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).