(2S,3aR,8bR)-3-(9H-fluoren-9-ylmethoxycarbonyl)-8b-(3-methylbut-2-enyl)-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carboxylic acid

C31H30N2O4 — CID 132601274

IUPAC(2S,3aR,8bR)-3-(9H-fluoren-9-ylmethoxycarbonyl)-8b-(3-methylbut-2-enyl)-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carboxylic acid
SMILESCC(C)=CC[C@]12C[C@@H](C(=O)O)N(C(=O)OCC3c4ccccc4-c4ccccc43)[C@H]1Nc1ccccc12
InChIInChI=1S/C31H30N2O4/c1-19(2)15-16-31-17-27(28(34)35)33(29(31)32-26-14-8-7-13-25(26)31)30(36)37-18-24-22-11-5-3-9-20(22)21-10-4-6-12-23(21)24/h3-15,24,27,29,32H,16-18H2,1-2H3,(H,34,35)/t27-,29+,31+/m0/s1
InChIKeyLYFDHZKFIQCSHG-GKFGNYHGSA-N
MW494.59 g/mol
LogP6.14
Rot. Bonds5

About (2S,3aR,8bR)-3-(9H-fluoren-9-ylmethoxycarbonyl)-8b-(3-methylbut-2-enyl)-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carboxylic acid

(2S,3aR,8bR)-3-(9H-fluoren-9-ylmethoxycarbonyl)-8b-(3-methylbut-2-enyl)-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carboxylic acid (PubChem CID 132601274) has the molecular formula C31H30N2O4 and a molecular weight of 494.59 g/mol. Its IUPAC name is (2S,3aR,8bR)-3-(9H-fluoren-9-ylmethoxycarbonyl)-8b-(3-methylbut-2-enyl)-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aR,8bR)-3-(9H-fluoren-9-ylmethoxycarbonyl)-8b-(3-methylbut-2-enyl)-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carboxylic acid
PubChem CID132601274
Molecular FormulaC31H30N2O4
Molecular Weight494.59 g/mol
Exact Mass494.22
IUPAC Name(2S,3aR,8bR)-3-(9H-fluoren-9-ylmethoxycarbonyl)-8b-(3-methylbut-2-enyl)-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carboxylic acid
SMILESCC(C)=CC[C@]12C[C@@H](C(=O)O)N(C(=O)OCC3c4ccccc4-c4ccccc43)[C@H]1Nc1ccccc12
InChIInChI=1S/C31H30N2O4/c1-19(2)15-16-31-17-27(28(34)35)33(29(31)32-26-14-8-7-13-25(26)31)30(36)37-18-24-22-11-5-3-9-20(22)21-10-4-6-12-23(21)24/h3-15,24,27,29,32H,16-18H2,1-2H3,(H,34,35)/t27-,29+,31+/m0/s1
InChIKeyLYFDHZKFIQCSHG-GKFGNYHGSA-N
XLogP6.14
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.59
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylazetidine-2-carboxylic acid
CID 154704783
3-(9H-fluoren-9-ylmethoxycarbonyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid
CID 165476474
9H-fluoren-9-ylmethyl 3-(4-methylpent-3-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938633
(2S)-2-[[(2S,3aR,8bR)-3-[(2S)-2,4-diamino-4-oxobutanoyl]-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carbonyl]amino]propanoic acid
CID 56663106
3-(9H-fluoren-9-ylmethoxycarbonyl)spiro[1,3-oxazolidine-2,3'-1-azabicyclo[2.2.2]octane]-4-carboxylic acid
CID 165444512
(2R,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid
CID 11609991
(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid
CID 91026367
copper bis([2,4-dicarboxy-1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]azanide)
CID 169145121
9H-fluoren-9-ylmethyl 4-acetylpiperazine-1-carboxylate
CID 59751608
4-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylpiperidine-1-carboxylic acid
CID 69359350
(5S)-4-(9H-fluoren-9-ylmethoxycarbonyl)-1,4-oxazepane-5-carboxylic acid
CID 171370723
(2S)-1-[(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 96531841

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,8bR)-3-(9H-fluoren-9-ylmethoxycarbonyl)-8b-(3-methylbut-2-enyl)-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carboxylic acid?
The IUPAC name of (2S,3aR,8bR)-3-(9H-fluoren-9-ylmethoxycarbonyl)-8b-(3-methylbut-2-enyl)-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carboxylic acid (CID 132601274) is (2S,3aR,8bR)-3-(9H-fluoren-9-ylmethoxycarbonyl)-8b-(3-methylbut-2-enyl)-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carboxylic acid.
What is the SMILES notation for (2S,3aR,8bR)-3-(9H-fluoren-9-ylmethoxycarbonyl)-8b-(3-methylbut-2-enyl)-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carboxylic acid?
The canonical SMILES for (2S,3aR,8bR)-3-(9H-fluoren-9-ylmethoxycarbonyl)-8b-(3-methylbut-2-enyl)-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carboxylic acid is CC(C)=CC[C@]12C[C@@H](C(=O)O)N(C(=O)OCC3c4ccccc4-c4ccccc43)[C@H]1Nc1ccccc12.
What is the InChIKey of (2S,3aR,8bR)-3-(9H-fluoren-9-ylmethoxycarbonyl)-8b-(3-methylbut-2-enyl)-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carboxylic acid?
The InChIKey is LYFDHZKFIQCSHG-GKFGNYHGSA-N. The full InChI is InChI=1S/C31H30N2O4/c1-19(2)15-16-31-17-27(28(34)35)33(29(31)32-26-14-8-7-13-25(26)31)30(36)37-18-24-22-11-5-3-9-20(22)21-10-4-6-12-23(21)24/h3-15,24,27,29,32H,16-18H2,1-2H3,(H,34,35)/t27-,29+,31+/m0/s1.
What are the key properties of (2S,3aR,8bR)-3-(9H-fluoren-9-ylmethoxycarbonyl)-8b-(3-methylbut-2-enyl)-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carboxylic acid?
(2S,3aR,8bR)-3-(9H-fluoren-9-ylmethoxycarbonyl)-8b-(3-methylbut-2-enyl)-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carboxylic acid has a molecular weight of 494.59 g/mol, XLogP of 6.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,8bR)-3-(9H-fluoren-9-ylmethoxycarbonyl)-8b-(3-methylbut-2-enyl)-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-2-carboxylic acid is sourced from PubChem (CID 132601274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).