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

C26H32N4O4 — CID 54047377

IUPAC[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]-[(3R)-2-oxo-1-(2-phenylethoxy)pyrrolidin-3-yl]carbamic acid
SMILESCN1CC[C@@]2(C)c3cc(N(C(=O)O)[C@@H]4CCN(OCCc5ccccc5)C4=O)ccc3N(C)[C@@H]12
InChIInChI=1S/C26H32N4O4/c1-26-13-15-27(2)24(26)28(3)21-10-9-19(17-20(21)26)30(25(32)33)22-11-14-29(23(22)31)34-16-12-18-7-5-4-6-8-18/h4-10,17,22,24H,11-16H2,1-3H3,(H,32,33)/t22-,24-,26+/m1/s1
InChIKeyLQMWBTXNJZVPDL-NOOIUNMQSA-N
MW464.57 g/mol
LogP3.32
Rot. Bonds6

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

[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]-[(3R)-2-oxo-1-(2-phenylethoxy)pyrrolidin-3-yl]carbamic acid (PubChem CID 54047377) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]-[(3R)-2-oxo-1-(2-phenylethoxy)pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]-[(3R)-2-oxo-1-(2-phenylethoxy)pyrrolidin-3-yl]carbamic acid
PubChem CID54047377
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC Name[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]-[(3R)-2-oxo-1-(2-phenylethoxy)pyrrolidin-3-yl]carbamic acid
SMILESCN1CC[C@@]2(C)c3cc(N(C(=O)O)[C@@H]4CCN(OCCc5ccccc5)C4=O)ccc3N(C)[C@@H]12
InChIInChI=1S/C26H32N4O4/c1-26-13-15-27(2)24(26)28(3)21-10-9-19(17-20(21)26)30(25(32)33)22-11-14-29(23(22)31)34-16-12-18-7-5-4-6-8-18/h4-10,17,22,24H,11-16H2,1-3H3,(H,32,33)/t22-,24-,26+/m1/s1
InChIKeyLQMWBTXNJZVPDL-NOOIUNMQSA-N
XLogP3.32
TPSA76.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 53.32
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]-[(3R)-2-oxo-1-(2-phenylethoxy)pyrrolidin-3-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]-[(3R)-2-oxo-1-(2-phenylethoxy)pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]-[(3R)-2-oxo-1-(2-phenylethoxy)pyrrolidin-3-yl]carbamic acid (CID 54047377) is [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]-[(3R)-2-oxo-1-(2-phenylethoxy)pyrrolidin-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-7-yl]-[(3R)-2-oxo-1-(2-phenylethoxy)pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]-[(3R)-2-oxo-1-(2-phenylethoxy)pyrrolidin-3-yl]carbamic acid is CN1CC[C@@]2(C)c3cc(N(C(=O)O)[C@@H]4CCN(OCCc5ccccc5)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]-[(3R)-2-oxo-1-(2-phenylethoxy)pyrrolidin-3-yl]carbamic acid?
The InChIKey is LQMWBTXNJZVPDL-NOOIUNMQSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-26-13-15-27(2)24(26)28(3)21-10-9-19(17-20(21)26)30(25(32)33)22-11-14-29(23(22)31)34-16-12-18-7-5-4-6-8-18/h4-10,17,22,24H,11-16H2,1-3H3,(H,32,33)/t22-,24-,26+/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]-[(3R)-2-oxo-1-(2-phenylethoxy)pyrrolidin-3-yl]carbamic acid?
[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]-[(3R)-2-oxo-1-(2-phenylethoxy)pyrrolidin-3-yl]carbamic acid has a molecular weight of 464.57 g/mol, XLogP of 3.32, 6 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]-[(3R)-2-oxo-1-(2-phenylethoxy)pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 54047377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).