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

C25H30N4O4 — CID 54034989

IUPAC[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8-yl]-[(3R)-2-oxo-1-phenylmethoxypyrrolidin-3-yl]carbamic acid
SMILESCN1CC[C@@]2(C)c3c(cccc3N(C(=O)O)[C@@H]3CCN(OCc4ccccc4)C3=O)N(C)[C@@H]12
InChIInChI=1S/C25H30N4O4/c1-25-13-15-26(2)23(25)27(3)18-10-7-11-19(21(18)25)29(24(31)32)20-12-14-28(22(20)30)33-16-17-8-5-4-6-9-17/h4-11,20,23H,12-16H2,1-3H3,(H,31,32)/t20-,23-,25+/m1/s1
InChIKeyLIHDVQZUAQNQMV-XRODADMRSA-N
MW450.54 g/mol
LogP3.27
Rot. Bonds5

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

[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8-yl]-[(3R)-2-oxo-1-phenylmethoxypyrrolidin-3-yl]carbamic acid (PubChem CID 54034989) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8-yl]-[(3R)-2-oxo-1-phenylmethoxypyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8-yl]-[(3R)-2-oxo-1-phenylmethoxypyrrolidin-3-yl]carbamic acid
PubChem CID54034989
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Name[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8-yl]-[(3R)-2-oxo-1-phenylmethoxypyrrolidin-3-yl]carbamic acid
SMILESCN1CC[C@@]2(C)c3c(cccc3N(C(=O)O)[C@@H]3CCN(OCc4ccccc4)C3=O)N(C)[C@@H]12
InChIInChI=1S/C25H30N4O4/c1-25-13-15-26(2)23(25)27(3)18-10-7-11-19(21(18)25)29(24(31)32)20-12-14-28(22(20)30)33-16-17-8-5-4-6-9-17/h4-11,20,23H,12-16H2,1-3H3,(H,31,32)/t20-,23-,25+/m1/s1
InChIKeyLIHDVQZUAQNQMV-XRODADMRSA-N
XLogP3.27
TPSA76.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8-yl]-[(3R)-2-oxo-1-phenylmethoxypyrrolidin-3-yl]carbamic acid?
The IUPAC name of [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8-yl]-[(3R)-2-oxo-1-phenylmethoxypyrrolidin-3-yl]carbamic acid (CID 54034989) is [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8-yl]-[(3R)-2-oxo-1-phenylmethoxypyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8-yl]-[(3R)-2-oxo-1-phenylmethoxypyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8-yl]-[(3R)-2-oxo-1-phenylmethoxypyrrolidin-3-yl]carbamic acid is CN1CC[C@@]2(C)c3c(cccc3N(C(=O)O)[C@@H]3CCN(OCc4ccccc4)C3=O)N(C)[C@@H]12.
What is the InChIKey of [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8-yl]-[(3R)-2-oxo-1-phenylmethoxypyrrolidin-3-yl]carbamic acid?
The InChIKey is LIHDVQZUAQNQMV-XRODADMRSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-25-13-15-26(2)23(25)27(3)18-10-7-11-19(21(18)25)29(24(31)32)20-12-14-28(22(20)30)33-16-17-8-5-4-6-9-17/h4-11,20,23H,12-16H2,1-3H3,(H,31,32)/t20-,23-,25+/m1/s1.
What are the key properties of [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8-yl]-[(3R)-2-oxo-1-phenylmethoxypyrrolidin-3-yl]carbamic acid?
[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8-yl]-[(3R)-2-oxo-1-phenylmethoxypyrrolidin-3-yl]carbamic acid has a molecular weight of 450.54 g/mol, XLogP of 3.27, 5 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-8-yl]-[(3R)-2-oxo-1-phenylmethoxypyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 54034989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).