(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

C20H25N3O4 — CID 25189372

IUPAC(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
SMILESC=CC(C)(C)[C@@]12C[C@@H](C(=O)N[C@H](C)C(=O)O)N[C@@H]1N(C=O)c1ccccc12
InChIInChI=1S/C20H25N3O4/c1-5-19(3,4)20-10-14(16(25)21-12(2)17(26)27)22-18(20)23(11-24)15-9-7-6-8-13(15)20/h5-9,11-12,14,18,22H,1,10H2,2-4H3,(H,21,25)(H,26,27)/t12-,14+,18-,20-/m1/s1
InChIKeyYDYKTAMRUWYTTL-AFAYAXFZSA-N
MW371.44 g/mol
LogP1.39
Rot. Bonds6

About (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

(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 (PubChem CID 25189372) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID25189372
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name(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
SMILESC=CC(C)(C)[C@@]12C[C@@H](C(=O)N[C@H](C)C(=O)O)N[C@@H]1N(C=O)c1ccccc12
InChIInChI=1S/C20H25N3O4/c1-5-19(3,4)20-10-14(16(25)21-12(2)17(26)27)22-18(20)23(11-24)15-9-7-6-8-13(15)20/h5-9,11-12,14,18,22H,1,10H2,2-4H3,(H,21,25)(H,26,27)/t12-,14+,18-,20-/m1/s1
InChIKeyYDYKTAMRUWYTTL-AFAYAXFZSA-N
XLogP1.39
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
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
(2R)-2-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonylamino)propanoic acid
CID 119369980
(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
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
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
3-hydroxy-3-(2-methylbut-3-en-2-yl)-1-propan-2-ylindol-2-one
CID 122371977
(2R)-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]propanoic acid
CID 54991181
9-(2-methylbut-3-en-2-yl)-16-propanoyl-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 74950461
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
(2R,10R,12S)-3-acetyl-10-(2-methylbut-3-en-2-yl)-1,3,14-triazapentacyclo[10.9.0.02,10.04,9.015,20]henicosa-4,6,8,15,17,19-hexaene-13,21-dione
CID 44575660
(1S,4S,7S,9R)-9-(2-methylbut-3-en-2-yl)-4-(2-methylpropyl)-5-oxa-2,16-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 170988878

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC(C)(C)[C@@]12C[C@@H](C(=O)N[C@H](C)C(=O)O)N[C@@H]1N(C=O)c1ccccc12.
What is the InChIKey of (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?
The InChIKey is YDYKTAMRUWYTTL-AFAYAXFZSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-5-19(3,4)20-10-14(16(25)21-12(2)17(26)27)22-18(20)23(11-24)15-9-7-6-8-13(15)20/h5-9,11-12,14,18,22H,1,10H2,2-4H3,(H,21,25)(H,26,27)/t12-,14+,18-,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 371.44 g/mol, XLogP of 1.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 25189372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).