methyl (3aS,8bR)-8b-(1H-indol-3-yl)-4-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate

C21H21N3O2 — CID 102233253

IUPACmethyl (3aS,8bR)-8b-(1H-indol-3-yl)-4-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate
SMILESCOC(=O)N1CC[C@@]2(c3c[nH]c4ccccc34)c3ccccc3N(C)[C@@H]12
InChIInChI=1S/C21H21N3O2/c1-23-18-10-6-4-8-15(18)21(11-12-24(19(21)23)20(25)26-2)16-13-22-17-9-5-3-7-14(16)17/h3-10,13,19,22H,11-12H2,1-2H3/t19-,21-/m0/s1
InChIKeyZQGKMLDFSCDJTL-FPOVZHCZSA-N
MW347.42 g/mol
LogP3.70
Rot. Bonds1

About methyl (3aS,8bR)-8b-(1H-indol-3-yl)-4-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate

methyl (3aS,8bR)-8b-(1H-indol-3-yl)-4-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate (PubChem CID 102233253) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is methyl (3aS,8bR)-8b-(1H-indol-3-yl)-4-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,8bR)-8b-(1H-indol-3-yl)-4-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate
PubChem CID102233253
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Namemethyl (3aS,8bR)-8b-(1H-indol-3-yl)-4-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate
SMILESCOC(=O)N1CC[C@@]2(c3c[nH]c4ccccc34)c3ccccc3N(C)[C@@H]12
InChIInChI=1S/C21H21N3O2/c1-23-18-10-6-4-8-15(18)21(11-12-24(19(21)23)20(25)26-2)16-13-22-17-9-5-3-7-14(16)17/h3-10,13,19,22H,11-12H2,1-2H3/t19-,21-/m0/s1
InChIKeyZQGKMLDFSCDJTL-FPOVZHCZSA-N
XLogP3.70
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,8bR)-8b-(1H-indol-3-yl)-4-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate?
The IUPAC name of methyl (3aS,8bR)-8b-(1H-indol-3-yl)-4-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate (CID 102233253) is methyl (3aS,8bR)-8b-(1H-indol-3-yl)-4-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate.
What is the SMILES notation for methyl (3aS,8bR)-8b-(1H-indol-3-yl)-4-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate?
The canonical SMILES for methyl (3aS,8bR)-8b-(1H-indol-3-yl)-4-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate is COC(=O)N1CC[C@@]2(c3c[nH]c4ccccc34)c3ccccc3N(C)[C@@H]12.
What is the InChIKey of methyl (3aS,8bR)-8b-(1H-indol-3-yl)-4-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate?
The InChIKey is ZQGKMLDFSCDJTL-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-23-18-10-6-4-8-15(18)21(11-12-24(19(21)23)20(25)26-2)16-13-22-17-9-5-3-7-14(16)17/h3-10,13,19,22H,11-12H2,1-2H3/t19-,21-/m0/s1.
What are the key properties of methyl (3aS,8bR)-8b-(1H-indol-3-yl)-4-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate?
methyl (3aS,8bR)-8b-(1H-indol-3-yl)-4-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate has a molecular weight of 347.42 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,8bR)-8b-(1H-indol-3-yl)-4-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate is sourced from PubChem (CID 102233253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).