methyl (2R)-2-[[(2S,3aR,8bR)-4-formyl-8b-(2-methylbut-3-en-2-yl)-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoate

C21H27N3O4 — CID 25189096

IUPACmethyl (2R)-2-[[(2S,3aR,8bR)-4-formyl-8b-(2-methylbut-3-en-2-yl)-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoate
SMILESC=CC(C)(C)[C@@]12C[C@@H](C(=O)N[C@H](C)C(=O)OC)N[C@@H]1N(C=O)c1ccccc12
InChIInChI=1S/C21H27N3O4/c1-6-20(3,4)21-11-15(17(26)22-13(2)18(27)28-5)23-19(21)24(12-25)16-10-8-7-9-14(16)21/h6-10,12-13,15,19,23H,1,11H2,2-5H3,(H,22,26)/t13-,15+,19-,21-/m1/s1
InChIKeyKNEOIZFTPBEJIC-DIZIXXEVSA-N
MW385.46 g/mol
LogP1.48
Rot. Bonds6

About methyl (2R)-2-[[(2S,3aR,8bR)-4-formyl-8b-(2-methylbut-3-en-2-yl)-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoate

methyl (2R)-2-[[(2S,3aR,8bR)-4-formyl-8b-(2-methylbut-3-en-2-yl)-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoate (PubChem CID 25189096) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is methyl (2R)-2-[[(2S,3aR,8bR)-4-formyl-8b-(2-methylbut-3-en-2-yl)-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2S,3aR,8bR)-4-formyl-8b-(2-methylbut-3-en-2-yl)-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoate
PubChem CID25189096
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Namemethyl (2R)-2-[[(2S,3aR,8bR)-4-formyl-8b-(2-methylbut-3-en-2-yl)-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoate
SMILESC=CC(C)(C)[C@@]12C[C@@H](C(=O)N[C@H](C)C(=O)OC)N[C@@H]1N(C=O)c1ccccc12
InChIInChI=1S/C21H27N3O4/c1-6-20(3,4)21-11-15(17(26)22-13(2)18(27)28-5)23-19(21)24(12-25)16-10-8-7-9-14(16)21/h6-10,12-13,15,19,23H,1,11H2,2-5H3,(H,22,26)/t13-,15+,19-,21-/m1/s1
InChIKeyKNEOIZFTPBEJIC-DIZIXXEVSA-N
XLogP1.48
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2R)-2-[[(2S,3aR,8bR)-4-formyl-8b-(2-methylbut-3-en-2-yl)-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoate with MolForge

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Related Compounds

(2R)-2-[[(2S,3aR,8bR)-4-formyl-8b-(2-methylbut-3-en-2-yl)-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoic acid
CID 25189372
tert-butyl (2S,3aR,8bR)-2-carbamoyl-8b-(2-methylbut-3-en-2-yl)-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-4-carboxylate
CID 177438453
ditert-butyl (2S,3aR,8bR)-2-[[(2R)-1-methoxy-1,3-dioxo-3-phenylpropan-2-yl]carbamoyl]-8b-(2-methylbut-3-en-2-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3,4-dicarboxylate
CID 101005841
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
tert-butyl N-[(2S)-1-[(2R,3aR,8bR)-4-acetyl-2-[(4-methoxyphenyl)carbamoyl]-8b-(2-methylbut-3-en-2-yl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-1-oxopropan-2-yl]carbamate
CID 101457900
(1R,4S,12S,14S,25R)-12,25-bis(2-methylbut-3-en-2-yl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione
CID 162848838
methyl 8b-(2-methylbut-3-en-2-yl)-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate
CID 85169011
methyl (2S)-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoate
CID 43709406
methyl (2S)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoate
CID 93268314
2-[(3R,4aR,9aS)-3-hydroxy-4a-(2-methylbut-3-en-2-yl)-2-oxo-3,4,9,9a-tetrahydropyrido[2,3-b]indol-1-yl]acetamide
CID 11472952
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-hydroxy-3-(2-methylbut-3-en-2-yl)-1-propan-2-ylindol-2-one
CID 122371977

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2S,3aR,8bR)-4-formyl-8b-(2-methylbut-3-en-2-yl)-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoate?
The IUPAC name of methyl (2R)-2-[[(2S,3aR,8bR)-4-formyl-8b-(2-methylbut-3-en-2-yl)-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoate (CID 25189096) is methyl (2R)-2-[[(2S,3aR,8bR)-4-formyl-8b-(2-methylbut-3-en-2-yl)-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-2-[[(2S,3aR,8bR)-4-formyl-8b-(2-methylbut-3-en-2-yl)-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2R)-2-[[(2S,3aR,8bR)-4-formyl-8b-(2-methylbut-3-en-2-yl)-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoate is C=CC(C)(C)[C@@]12C[C@@H](C(=O)N[C@H](C)C(=O)OC)N[C@@H]1N(C=O)c1ccccc12.
What is the InChIKey of methyl (2R)-2-[[(2S,3aR,8bR)-4-formyl-8b-(2-methylbut-3-en-2-yl)-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoate?
The InChIKey is KNEOIZFTPBEJIC-DIZIXXEVSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-6-20(3,4)21-11-15(17(26)22-13(2)18(27)28-5)23-19(21)24(12-25)16-10-8-7-9-14(16)21/h6-10,12-13,15,19,23H,1,11H2,2-5H3,(H,22,26)/t13-,15+,19-,21-/m1/s1.
What are the key properties of methyl (2R)-2-[[(2S,3aR,8bR)-4-formyl-8b-(2-methylbut-3-en-2-yl)-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoate?
methyl (2R)-2-[[(2S,3aR,8bR)-4-formyl-8b-(2-methylbut-3-en-2-yl)-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoate has a molecular weight of 385.46 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2S,3aR,8bR)-4-formyl-8b-(2-methylbut-3-en-2-yl)-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoate is sourced from PubChem (CID 25189096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).