[(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]-[5-methyl-2-oxo-1-(2-phenylethoxy)pyrrolidin-3-yl]carbamic acid

C27H34N4O4 — CID 70202745

About [(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]-[5-methyl-2-oxo-1-(2-phenylethoxy)pyrrolidin-3-yl]carbamic acid

[(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]-[5-methyl-2-oxo-1-(2-phenylethoxy)pyrrolidin-3-yl]carbamic acid (PubChem CID 70202745) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is [(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]-[5-methyl-2-oxo-1-(2-phenylethoxy)pyrrolidin-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]-[5-methyl-2-oxo-1-(2-phenylethoxy)pyrrolidin-3-yl]carbamic acid
• PubChem CID: 70202745
• Molecular Formula: C27H34N4O4
• Molecular Weight: 478.59 g/mol
• Exact Mass: 478.26
• IUPAC Name: [(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]-[5-methyl-2-oxo-1-(2-phenylethoxy)pyrrolidin-3-yl]carbamic acid
• SMILES: CC1CC(N(C(=O)O)c2ccc3c(c2)[C@]2(C)CCN(C)C2N3C)C(=O)N1OCCc1ccccc1
• InChI: InChI=1S/C27H34N4O4/c1-18-16-23(24(32)31(18)35-15-12-19-8-6-5-7-9-19)30(26(33)34)20-10-11-22-21(17-20)27(2)13-14-28(3)25(27)29(22)4/h5-11,17-18,23,25H,12-16H2,1-4H3,(H,33,34)/t18?,23?,25?,27-/m0/s1
• InChIKey: DAYWTURKMCXSRK-DWNJWYHASA-N
• XLogP: 3.70
• TPSA: 76.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.59
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]-[5-methyl-2-oxo-1-(2-phenylethoxy)pyrrolidin-3-yl]carbamic acid?

The IUPAC name of [(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]-[5-methyl-2-oxo-1-(2-phenylethoxy)pyrrolidin-3-yl]carbamic acid (CID 70202745) is [(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]-[5-methyl-2-oxo-1-(2-phenylethoxy)pyrrolidin-3-yl]carbamic acid.

What is the SMILES notation for [(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]-[5-methyl-2-oxo-1-(2-phenylethoxy)pyrrolidin-3-yl]carbamic acid?

The canonical SMILES for [(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]-[5-methyl-2-oxo-1-(2-phenylethoxy)pyrrolidin-3-yl]carbamic acid is CC1CC(N(C(=O)O)c2ccc3c(c2)[C@]2(C)CCN(C)C2N3C)C(=O)N1OCCc1ccccc1.

What is the InChIKey of [(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]-[5-methyl-2-oxo-1-(2-phenylethoxy)pyrrolidin-3-yl]carbamic acid?

The InChIKey is DAYWTURKMCXSRK-DWNJWYHASA-N. The full InChI is InChI=1S/C27H34N4O4/c1-18-16-23(24(32)31(18)35-15-12-19-8-6-5-7-9-19)30(26(33)34)20-10-11-22-21(17-20)27(2)13-14-28(3)25(27)29(22)4/h5-11,17-18,23,25H,12-16H2,1-4H3,(H,33,34)/t18?,23?,25?,27-/m0/s1.

What are the key properties of [(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]-[5-methyl-2-oxo-1-(2-phenylethoxy)pyrrolidin-3-yl]carbamic acid?

[(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]-[5-methyl-2-oxo-1-(2-phenylethoxy)pyrrolidin-3-yl]carbamic acid has a molecular weight of 478.59 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]-[5-methyl-2-oxo-1-(2-phenylethoxy)pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 70202745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).