methyl (3aS,8bS)-8b-[(3R)-7-[(3aR,8bR)-5-[(3aR,8bR)-5-[(3aR,8bR)-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-[2-(methylamino)-2-oxoethyl]-2-oxo-1H-indol-3-yl]-4-benzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate

C63H60N10O7 — CID 129011114

IUPACmethyl (3aS,8bS)-8b-[(3R)-7-[(3aR,8bR)-5-[(3aR,8bR)-5-[(3aR,8bR)-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-[2-(methylamino)-2-oxoethyl]-2-oxo-1H-indol-3-yl]-4-benzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate
SMILESCNC(=O)C[C@@]1([C@@]23CCN(C(=O)OC)[C@@H]2N(Cc2ccccc2)c2ccccc23)C(=O)Nc2c([C@]34CC(=O)N(C)[C@H]3Nc3c([C@]56CC(=O)N(C)[C@H]5Nc5c6cccc5[C@]56CC(=O)N(C)[C@H]5Nc5ccccc56)cccc34)cccc21
InChIInChI=1S/C63H60N10O7/c1-64-46(74)30-63(62-28-29-72(58(79)80-5)57(62)73(34-35-16-7-6-8-17-35)45-27-12-10-19-37(45)62)43-25-15-24-42(52(43)68-56(63)78)61-33-49(77)71(4)55(61)67-51-40(22-14-23-41(51)61)60-32-48(76)70(3)54(60)66-50-38(20-13-21-39(50)60)59-31-47(75)69(2)53(59)65-44-26-11-9-18-36(44)59/h6-27,53-55,57,65-67H,28-34H2,1-5H3,(H,64,74)(H,68,78)/t53-,54-,55-,57-,59-,60-,61-,62-,63+/m1/s1
InChIKeyXKJZAWRYRSKGFR-XJIMEIFRSA-N
MW1069.24 g/mol
LogP6.47
Rot. Bonds8

About methyl (3aS,8bS)-8b-[(3R)-7-[(3aR,8bR)-5-[(3aR,8bR)-5-[(3aR,8bR)-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-[2-(methylamino)-2-oxoethyl]-2-oxo-1H-indol-3-yl]-4-benzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate

methyl (3aS,8bS)-8b-[(3R)-7-[(3aR,8bR)-5-[(3aR,8bR)-5-[(3aR,8bR)-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-[2-(methylamino)-2-oxoethyl]-2-oxo-1H-indol-3-yl]-4-benzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate (PubChem CID 129011114) has the molecular formula C63H60N10O7 and a molecular weight of 1069.24 g/mol. Its IUPAC name is methyl (3aS,8bS)-8b-[(3R)-7-[(3aR,8bR)-5-[(3aR,8bR)-5-[(3aR,8bR)-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-[2-(methylamino)-2-oxoethyl]-2-oxo-1H-indol-3-yl]-4-benzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,8bS)-8b-[(3R)-7-[(3aR,8bR)-5-[(3aR,8bR)-5-[(3aR,8bR)-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-[2-(methylamino)-2-oxoethyl]-2-oxo-1H-indol-3-yl]-4-benzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate
PubChem CID129011114
Molecular FormulaC63H60N10O7
Molecular Weight1069.24 g/mol
Exact Mass1068.46
IUPAC Namemethyl (3aS,8bS)-8b-[(3R)-7-[(3aR,8bR)-5-[(3aR,8bR)-5-[(3aR,8bR)-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-[2-(methylamino)-2-oxoethyl]-2-oxo-1H-indol-3-yl]-4-benzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate
SMILESCNC(=O)C[C@@]1([C@@]23CCN(C(=O)OC)[C@@H]2N(Cc2ccccc2)c2ccccc23)C(=O)Nc2c([C@]34CC(=O)N(C)[C@H]3Nc3c([C@]56CC(=O)N(C)[C@H]5Nc5c6cccc5[C@]56CC(=O)N(C)[C@H]5Nc5ccccc56)cccc34)cccc21
InChIInChI=1S/C63H60N10O7/c1-64-46(74)30-63(62-28-29-72(58(79)80-5)57(62)73(34-35-16-7-6-8-17-35)45-27-12-10-19-37(45)62)43-25-15-24-42(52(43)68-56(63)78)61-33-49(77)71(4)55(61)67-51-40(22-14-23-41(51)61)60-32-48(76)70(3)54(60)66-50-38(20-13-21-39(50)60)59-31-47(75)69(2)53(59)65-44-26-11-9-18-36(44)59/h6-27,53-55,57,65-67H,28-34H2,1-5H3,(H,64,74)(H,68,78)/t53-,54-,55-,57-,59-,60-,61-,62-,63+/m1/s1
InChIKeyXKJZAWRYRSKGFR-XJIMEIFRSA-N
XLogP6.47
TPSA188.00 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001069.24
LogP ≤ 56.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze methyl (3aS,8bS)-8b-[(3R)-7-[(3aR,8bR)-5-[(3aR,8bR)-5-[(3aR,8bR)-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-[2-(methylamino)-2-oxoethyl]-2-oxo-1H-indol-3-yl]-4-benzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,8bS)-8b-[(3R)-7-[(3aR,8bR)-5-[(3aR,8bR)-5-[(3aR,8bR)-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-[2-(methylamino)-2-oxoethyl]-2-oxo-1H-indol-3-yl]-4-benzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate?
The IUPAC name of methyl (3aS,8bS)-8b-[(3R)-7-[(3aR,8bR)-5-[(3aR,8bR)-5-[(3aR,8bR)-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-[2-(methylamino)-2-oxoethyl]-2-oxo-1H-indol-3-yl]-4-benzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate (CID 129011114) is methyl (3aS,8bS)-8b-[(3R)-7-[(3aR,8bR)-5-[(3aR,8bR)-5-[(3aR,8bR)-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-[2-(methylamino)-2-oxoethyl]-2-oxo-1H-indol-3-yl]-4-benzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate.
What is the SMILES notation for methyl (3aS,8bS)-8b-[(3R)-7-[(3aR,8bR)-5-[(3aR,8bR)-5-[(3aR,8bR)-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-[2-(methylamino)-2-oxoethyl]-2-oxo-1H-indol-3-yl]-4-benzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate?
The canonical SMILES for methyl (3aS,8bS)-8b-[(3R)-7-[(3aR,8bR)-5-[(3aR,8bR)-5-[(3aR,8bR)-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-[2-(methylamino)-2-oxoethyl]-2-oxo-1H-indol-3-yl]-4-benzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate is CNC(=O)C[C@@]1([C@@]23CCN(C(=O)OC)[C@@H]2N(Cc2ccccc2)c2ccccc23)C(=O)Nc2c([C@]34CC(=O)N(C)[C@H]3Nc3c([C@]56CC(=O)N(C)[C@H]5Nc5c6cccc5[C@]56CC(=O)N(C)[C@H]5Nc5ccccc56)cccc34)cccc21.
What is the InChIKey of methyl (3aS,8bS)-8b-[(3R)-7-[(3aR,8bR)-5-[(3aR,8bR)-5-[(3aR,8bR)-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-[2-(methylamino)-2-oxoethyl]-2-oxo-1H-indol-3-yl]-4-benzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate?
The InChIKey is XKJZAWRYRSKGFR-XJIMEIFRSA-N. The full InChI is InChI=1S/C63H60N10O7/c1-64-46(74)30-63(62-28-29-72(58(79)80-5)57(62)73(34-35-16-7-6-8-17-35)45-27-12-10-19-37(45)62)43-25-15-24-42(52(43)68-56(63)78)61-33-49(77)71(4)55(61)67-51-40(22-14-23-41(51)61)60-32-48(76)70(3)54(60)66-50-38(20-13-21-39(50)60)59-31-47(75)69(2)53(59)65-44-26-11-9-18-36(44)59/h6-27,53-55,57,65-67H,28-34H2,1-5H3,(H,64,74)(H,68,78)/t53-,54-,55-,57-,59-,60-,61-,62-,63+/m1/s1.
What are the key properties of methyl (3aS,8bS)-8b-[(3R)-7-[(3aR,8bR)-5-[(3aR,8bR)-5-[(3aR,8bR)-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-[2-(methylamino)-2-oxoethyl]-2-oxo-1H-indol-3-yl]-4-benzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate?
methyl (3aS,8bS)-8b-[(3R)-7-[(3aR,8bR)-5-[(3aR,8bR)-5-[(3aR,8bR)-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-[2-(methylamino)-2-oxoethyl]-2-oxo-1H-indol-3-yl]-4-benzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate has a molecular weight of 1069.24 g/mol, XLogP of 6.47, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,8bS)-8b-[(3R)-7-[(3aR,8bR)-5-[(3aR,8bR)-5-[(3aR,8bR)-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-2-oxo-3a,4-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-[2-(methylamino)-2-oxoethyl]-2-oxo-1H-indol-3-yl]-4-benzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate is sourced from PubChem (CID 129011114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).