3-O,4-O-ditert-butyl 2-O-methyl (2R,3aR,8bR)-8b-[3-[2-[(4-bromobenzoyl)amino]ethyl]indol-1-yl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate

C39H43BrN4O7 — CID 25112310

IUPAC3-O,4-O-ditert-butyl 2-O-methyl (2R,3aR,8bR)-8b-[3-[2-[(4-bromobenzoyl)amino]ethyl]indol-1-yl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate
SMILESCOC(=O)[C@H]1C[C@@]2(n3cc(CCNC(=O)c4ccc(Br)cc4)c4ccccc43)c3ccccc3N(C(=O)OC(C)(C)C)[C@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C39H43BrN4O7/c1-37(2,3)50-35(47)43-30-15-11-9-13-28(30)39(22-31(33(46)49-7)44(34(39)43)36(48)51-38(4,5)6)42-23-25(27-12-8-10-14-29(27)42)20-21-41-32(45)24-16-18-26(40)19-17-24/h8-19,23,31,34H,20-22H2,1-7H3,(H,41,45)/t31-,34+,39-/m1/s1
InChIKeyFGDQPOZNZZIMBC-KVEZMQAFSA-N
MW759.70 g/mol
LogP7.38
Rot. Bonds6

About 3-O,4-O-ditert-butyl 2-O-methyl (2R,3aR,8bR)-8b-[3-[2-[(4-bromobenzoyl)amino]ethyl]indol-1-yl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate

3-O,4-O-ditert-butyl 2-O-methyl (2R,3aR,8bR)-8b-[3-[2-[(4-bromobenzoyl)amino]ethyl]indol-1-yl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate (PubChem CID 25112310) has the molecular formula C39H43BrN4O7 and a molecular weight of 759.70 g/mol. Its IUPAC name is 3-O,4-O-ditert-butyl 2-O-methyl (2R,3aR,8bR)-8b-[3-[2-[(4-bromobenzoyl)amino]ethyl]indol-1-yl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate.

Molecular Properties

Compound Name3-O,4-O-ditert-butyl 2-O-methyl (2R,3aR,8bR)-8b-[3-[2-[(4-bromobenzoyl)amino]ethyl]indol-1-yl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate
PubChem CID25112310
Molecular FormulaC39H43BrN4O7
Molecular Weight759.70 g/mol
Exact Mass758.23
IUPAC Name3-O,4-O-ditert-butyl 2-O-methyl (2R,3aR,8bR)-8b-[3-[2-[(4-bromobenzoyl)amino]ethyl]indol-1-yl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate
SMILESCOC(=O)[C@H]1C[C@@]2(n3cc(CCNC(=O)c4ccc(Br)cc4)c4ccccc43)c3ccccc3N(C(=O)OC(C)(C)C)[C@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C39H43BrN4O7/c1-37(2,3)50-35(47)43-30-15-11-9-13-28(30)39(22-31(33(46)49-7)44(34(39)43)36(48)51-38(4,5)6)42-23-25(27-12-8-10-14-29(27)42)20-21-41-32(45)24-16-18-26(40)19-17-24/h8-19,23,31,34H,20-22H2,1-7H3,(H,41,45)/t31-,34+,39-/m1/s1
InChIKeyFGDQPOZNZZIMBC-KVEZMQAFSA-N
XLogP7.38
TPSA119.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.70
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 3-O,4-O-ditert-butyl 2-O-methyl (2R,3aR,8bR)-8b-[3-[2-[(4-bromobenzoyl)amino]ethyl]indol-1-yl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate with MolForge

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Related Compounds

3-O,4-O-ditert-butyl 2-O-methyl (2R,3aR,8bR)-8b-[3-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indol-1-yl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate
CID 102478930
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
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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
4-O-tert-butyl 3-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S,3aR,8bR)-8b-(2-methylbut-3-en-2-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate
CID 138453445
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 (3aS,8bS)-5-iodo-3-methyl-8b-[3-[2-[(2-nitrophenyl)sulfonylamino]ethyl]indol-1-yl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-4-carboxylate
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tert-butyl 3-[[(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 78047404

Frequently Asked Questions

What is the IUPAC name of 3-O,4-O-ditert-butyl 2-O-methyl (2R,3aR,8bR)-8b-[3-[2-[(4-bromobenzoyl)amino]ethyl]indol-1-yl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate?
The IUPAC name of 3-O,4-O-ditert-butyl 2-O-methyl (2R,3aR,8bR)-8b-[3-[2-[(4-bromobenzoyl)amino]ethyl]indol-1-yl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate (CID 25112310) is 3-O,4-O-ditert-butyl 2-O-methyl (2R,3aR,8bR)-8b-[3-[2-[(4-bromobenzoyl)amino]ethyl]indol-1-yl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate.
What is the SMILES notation for 3-O,4-O-ditert-butyl 2-O-methyl (2R,3aR,8bR)-8b-[3-[2-[(4-bromobenzoyl)amino]ethyl]indol-1-yl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate?
The canonical SMILES for 3-O,4-O-ditert-butyl 2-O-methyl (2R,3aR,8bR)-8b-[3-[2-[(4-bromobenzoyl)amino]ethyl]indol-1-yl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate is COC(=O)[C@H]1C[C@@]2(n3cc(CCNC(=O)c4ccc(Br)cc4)c4ccccc43)c3ccccc3N(C(=O)OC(C)(C)C)[C@H]2N1C(=O)OC(C)(C)C.
What is the InChIKey of 3-O,4-O-ditert-butyl 2-O-methyl (2R,3aR,8bR)-8b-[3-[2-[(4-bromobenzoyl)amino]ethyl]indol-1-yl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate?
The InChIKey is FGDQPOZNZZIMBC-KVEZMQAFSA-N. The full InChI is InChI=1S/C39H43BrN4O7/c1-37(2,3)50-35(47)43-30-15-11-9-13-28(30)39(22-31(33(46)49-7)44(34(39)43)36(48)51-38(4,5)6)42-23-25(27-12-8-10-14-29(27)42)20-21-41-32(45)24-16-18-26(40)19-17-24/h8-19,23,31,34H,20-22H2,1-7H3,(H,41,45)/t31-,34+,39-/m1/s1.
What are the key properties of 3-O,4-O-ditert-butyl 2-O-methyl (2R,3aR,8bR)-8b-[3-[2-[(4-bromobenzoyl)amino]ethyl]indol-1-yl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate?
3-O,4-O-ditert-butyl 2-O-methyl (2R,3aR,8bR)-8b-[3-[2-[(4-bromobenzoyl)amino]ethyl]indol-1-yl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate has a molecular weight of 759.70 g/mol, XLogP of 7.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O,4-O-ditert-butyl 2-O-methyl (2R,3aR,8bR)-8b-[3-[2-[(4-bromobenzoyl)amino]ethyl]indol-1-yl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate is sourced from PubChem (CID 25112310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).