3-O-tert-butyl 2-O-methyl (2S,3aS,8bS)-4-(benzenesulfonyl)-8b-(4-chloro-1H-indol-3-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate

C31H30ClN3O6S — CID 177449253

IUPAC3-O-tert-butyl 2-O-methyl (2S,3aS,8bS)-4-(benzenesulfonyl)-8b-(4-chloro-1H-indol-3-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@]2(c3c[nH]c4cccc(Cl)c34)c3ccccc3N(S(=O)(=O)c3ccccc3)[C@@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C31H30ClN3O6S/c1-30(2,3)41-29(37)34-25(27(36)40-4)17-31(21-18-33-23-15-10-14-22(32)26(21)23)20-13-8-9-16-24(20)35(28(31)34)42(38,39)19-11-6-5-7-12-19/h5-16,18,25,28,33H,17H2,1-4H3/t25-,28-,31+/m0/s1
InChIKeyCTIFYZOMVKEHEU-TYNHYDCYSA-N
MW608.12 g/mol
LogP5.82
Rot. Bonds4

About 3-O-tert-butyl 2-O-methyl (2S,3aS,8bS)-4-(benzenesulfonyl)-8b-(4-chloro-1H-indol-3-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate

3-O-tert-butyl 2-O-methyl (2S,3aS,8bS)-4-(benzenesulfonyl)-8b-(4-chloro-1H-indol-3-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate (PubChem CID 177449253) has the molecular formula C31H30ClN3O6S and a molecular weight of 608.12 g/mol. Its IUPAC name is 3-O-tert-butyl 2-O-methyl (2S,3aS,8bS)-4-(benzenesulfonyl)-8b-(4-chloro-1H-indol-3-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 2-O-methyl (2S,3aS,8bS)-4-(benzenesulfonyl)-8b-(4-chloro-1H-indol-3-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate
PubChem CID177449253
Molecular FormulaC31H30ClN3O6S
Molecular Weight608.12 g/mol
Exact Mass607.15
IUPAC Name3-O-tert-butyl 2-O-methyl (2S,3aS,8bS)-4-(benzenesulfonyl)-8b-(4-chloro-1H-indol-3-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@]2(c3c[nH]c4cccc(Cl)c34)c3ccccc3N(S(=O)(=O)c3ccccc3)[C@@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C31H30ClN3O6S/c1-30(2,3)41-29(37)34-25(27(36)40-4)17-31(21-18-33-23-15-10-14-22(32)26(21)23)20-13-8-9-16-24(20)35(28(31)34)42(38,39)19-11-6-5-7-12-19/h5-16,18,25,28,33H,17H2,1-4H3/t25-,28-,31+/m0/s1
InChIKeyCTIFYZOMVKEHEU-TYNHYDCYSA-N
XLogP5.82
TPSA109.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.12
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-O-tert-butyl 2-O-methyl (2S,3aS,8bS)-4-(benzenesulfonyl)-8b-(4-chloro-1H-indol-3-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate with MolForge

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Related Compounds

3-O,4-O-ditert-butyl 2-O-methyl (2S,3aS,8bR)-8b-[(2S,3aS,8bR)-2-methoxycarbonyl-3,4-bis[(2-methylpropan-2-yl)oxycarbonyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate
CID 102390795
3-O,4-O-ditert-butyl 2-O-methyl (2S,8bR)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate
CID 11169112
1-O-tert-butyl 2-O-methyl (2R,5R)-5-(benzenesulfonyl)pyrrolidine-1,2-dicarboxylate
CID 98010211
1-O'-tert-butyl 2-O'-methyl (2'S,3R,5'R)-2-oxo-5'-(phenylmethoxymethyl)spiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate
CID 101403103
3-O-benzyl 4-O-tert-butyl 2-O-methyl (2S,3aR,8bR)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate
CID 11250455
tert-butyl 3-[(1S,4S,7R,9S)-16-(benzenesulfonyl)-4,5,7-trimethyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]indole-1-carboxylate
CID 161488366
4-O-tert-butyl 3-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S)-8b-phenylselanyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate
CID 138453442
1-O-tert-butyl 2-O-methyl (2S)-2,3-dihydroindole-1,2-dicarboxylate
CID 7169783
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CID 15319054
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-chlorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate
CID 66770853
trimethyl (2S,3aS,8bR)-8b-(2-hydroxy-5-methylphenyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate
CID 132965749
1-O-tert-butyl 2-O-methyl (2R,5S)-5-phenylpyrrolidine-1,2-dicarboxylate
CID 54216413

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 2-O-methyl (2S,3aS,8bS)-4-(benzenesulfonyl)-8b-(4-chloro-1H-indol-3-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 2-O-methyl (2S,3aS,8bS)-4-(benzenesulfonyl)-8b-(4-chloro-1H-indol-3-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate (CID 177449253) is 3-O-tert-butyl 2-O-methyl (2S,3aS,8bS)-4-(benzenesulfonyl)-8b-(4-chloro-1H-indol-3-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 2-O-methyl (2S,3aS,8bS)-4-(benzenesulfonyl)-8b-(4-chloro-1H-indol-3-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 2-O-methyl (2S,3aS,8bS)-4-(benzenesulfonyl)-8b-(4-chloro-1H-indol-3-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate is COC(=O)[C@@H]1C[C@]2(c3c[nH]c4cccc(Cl)c34)c3ccccc3N(S(=O)(=O)c3ccccc3)[C@@H]2N1C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 2-O-methyl (2S,3aS,8bS)-4-(benzenesulfonyl)-8b-(4-chloro-1H-indol-3-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate?
The InChIKey is CTIFYZOMVKEHEU-TYNHYDCYSA-N. The full InChI is InChI=1S/C31H30ClN3O6S/c1-30(2,3)41-29(37)34-25(27(36)40-4)17-31(21-18-33-23-15-10-14-22(32)26(21)23)20-13-8-9-16-24(20)35(28(31)34)42(38,39)19-11-6-5-7-12-19/h5-16,18,25,28,33H,17H2,1-4H3/t25-,28-,31+/m0/s1.
What are the key properties of 3-O-tert-butyl 2-O-methyl (2S,3aS,8bS)-4-(benzenesulfonyl)-8b-(4-chloro-1H-indol-3-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate?
3-O-tert-butyl 2-O-methyl (2S,3aS,8bS)-4-(benzenesulfonyl)-8b-(4-chloro-1H-indol-3-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate has a molecular weight of 608.12 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 2-O-methyl (2S,3aS,8bS)-4-(benzenesulfonyl)-8b-(4-chloro-1H-indol-3-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3-dicarboxylate is sourced from PubChem (CID 177449253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).