methyl 2-[[(2S,3aR,8bS)-8b-hydroxy-3-trityl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]acetate

C33H31N3O4 — CID 11706453

IUPACmethyl 2-[[(2S,3aR,8bS)-8b-hydroxy-3-trityl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@@H]1C[C@]2(O)c3ccccc3N[C@@H]2N1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H31N3O4/c1-40-29(37)22-34-30(38)28-21-32(39)26-19-11-12-20-27(26)35-31(32)36(28)33(23-13-5-2-6-14-23,24-15-7-3-8-16-24)25-17-9-4-10-18-25/h2-20,28,31,35,39H,21-22H2,1H3,(H,34,38)/t28-,31+,32-/m0/s1
InChIKeyLAMQDSCYIWBJJS-YXQUNVLPSA-N
MW533.63 g/mol
LogP3.98
Rot. Bonds7

About methyl 2-[[(2S,3aR,8bS)-8b-hydroxy-3-trityl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]acetate

methyl 2-[[(2S,3aR,8bS)-8b-hydroxy-3-trityl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]acetate (PubChem CID 11706453) has the molecular formula C33H31N3O4 and a molecular weight of 533.63 g/mol. Its IUPAC name is methyl 2-[[(2S,3aR,8bS)-8b-hydroxy-3-trityl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2S,3aR,8bS)-8b-hydroxy-3-trityl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]acetate
PubChem CID11706453
Molecular FormulaC33H31N3O4
Molecular Weight533.63 g/mol
Exact Mass533.23
IUPAC Namemethyl 2-[[(2S,3aR,8bS)-8b-hydroxy-3-trityl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@@H]1C[C@]2(O)c3ccccc3N[C@@H]2N1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H31N3O4/c1-40-29(37)22-34-30(38)28-21-32(39)26-19-11-12-20-27(26)35-31(32)36(28)33(23-13-5-2-6-14-23,24-15-7-3-8-16-24)25-17-9-4-10-18-25/h2-20,28,31,35,39H,21-22H2,1H3,(H,34,38)/t28-,31+,32-/m0/s1
InChIKeyLAMQDSCYIWBJJS-YXQUNVLPSA-N
XLogP3.98
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.63
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze methyl 2-[[(2S,3aR,8bS)-8b-hydroxy-3-trityl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]acetate with MolForge

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Related Compounds

methyl (2S)-2-[[(2S,3aR,8bS)-8b-hydroxy-3-trityl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoate
CID 11541225
2-[(1-tritylaziridine-2-carbonyl)amino]acetic acid
CID 142700797
methyl 2-[[(1S)-2,2-dichlorocyclopropanecarbonyl]amino]acetate
CID 99812001
methyl (2S)-3-acetyl-8b-fluoro-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carboxylate
CID 101146826
methyl 2-[[(2S,3aR,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]acetate
CID 124776472
(2S,3aS,8bR)-2,3-di(propan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-ol
CID 165150379
methyl (2S)-2-[(3R,4aS,9aR)-3-(1,3-dioxoisoindol-2-yl)-4a-hydroxy-2-oxo-3,4,9,9a-tetrahydropyrido[2,3-b]indol-1-yl]propanoate
CID 25138472
methyl 2-[[(2S)-1-methyl-6-oxopiperidine-2-carbonyl]amino]acetate
CID 101272344
(1'R,3S)-N-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxamide
CID 97413025
N-ethylethanamine;(2S)-1-tritylpyrrolidine-2-carboxylic acid
CID 131885421
methyl 2-(tritylamino)acetate
CID 637611
methyl (2'R,3R,5'R)-2-oxo-5'-phenylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
CID 162648038

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S,3aR,8bS)-8b-hydroxy-3-trityl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[(2S,3aR,8bS)-8b-hydroxy-3-trityl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]acetate (CID 11706453) is methyl 2-[[(2S,3aR,8bS)-8b-hydroxy-3-trityl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(2S,3aR,8bS)-8b-hydroxy-3-trityl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[(2S,3aR,8bS)-8b-hydroxy-3-trityl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]acetate is COC(=O)CNC(=O)[C@@H]1C[C@]2(O)c3ccccc3N[C@@H]2N1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2-[[(2S,3aR,8bS)-8b-hydroxy-3-trityl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]acetate?
The InChIKey is LAMQDSCYIWBJJS-YXQUNVLPSA-N. The full InChI is InChI=1S/C33H31N3O4/c1-40-29(37)22-34-30(38)28-21-32(39)26-19-11-12-20-27(26)35-31(32)36(28)33(23-13-5-2-6-14-23,24-15-7-3-8-16-24)25-17-9-4-10-18-25/h2-20,28,31,35,39H,21-22H2,1H3,(H,34,38)/t28-,31+,32-/m0/s1.
What are the key properties of methyl 2-[[(2S,3aR,8bS)-8b-hydroxy-3-trityl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]acetate?
methyl 2-[[(2S,3aR,8bS)-8b-hydroxy-3-trityl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]acetate has a molecular weight of 533.63 g/mol, XLogP of 3.98, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S,3aR,8bS)-8b-hydroxy-3-trityl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]acetate is sourced from PubChem (CID 11706453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).