methyl (3aS,6aS,11bR)-3-[(Z)-2-iodobut-2-enyl]-2,3a,4,6a-tetrahydro-1H-pyrrolo[2,3-d]carbazole-7-carboxylate

C20H23IN2O2 — CID 11080856

IUPACmethyl (3aS,6aS,11bR)-3-[(Z)-2-iodobut-2-enyl]-2,3a,4,6a-tetrahydro-1H-pyrrolo[2,3-d]carbazole-7-carboxylate
SMILESC/C=C(\I)CN1CC[C@]23c4ccccc4N(C(=O)OC)[C@H]2C=CC[C@H]13
InChIInChI=1S/C20H23IN2O2/c1-3-14(21)13-22-12-11-20-15-7-4-5-8-16(15)23(19(24)25-2)18(20)10-6-9-17(20)22/h3-8,10,17-18H,9,11-13H2,1-2H3/b14-3-/t17-,18-,20+/m0/s1
InChIKeyHOWZMJCYNJOVSC-HRFRHRKGSA-N
MW450.32 g/mol
LogP4.25
Rot. Bonds2

About methyl (3aS,6aS,11bR)-3-[(Z)-2-iodobut-2-enyl]-2,3a,4,6a-tetrahydro-1H-pyrrolo[2,3-d]carbazole-7-carboxylate

methyl (3aS,6aS,11bR)-3-[(Z)-2-iodobut-2-enyl]-2,3a,4,6a-tetrahydro-1H-pyrrolo[2,3-d]carbazole-7-carboxylate (PubChem CID 11080856) has the molecular formula C20H23IN2O2 and a molecular weight of 450.32 g/mol. Its IUPAC name is methyl (3aS,6aS,11bR)-3-[(Z)-2-iodobut-2-enyl]-2,3a,4,6a-tetrahydro-1H-pyrrolo[2,3-d]carbazole-7-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,6aS,11bR)-3-[(Z)-2-iodobut-2-enyl]-2,3a,4,6a-tetrahydro-1H-pyrrolo[2,3-d]carbazole-7-carboxylate
PubChem CID11080856
Molecular FormulaC20H23IN2O2
Molecular Weight450.32 g/mol
Exact Mass450.08
IUPAC Namemethyl (3aS,6aS,11bR)-3-[(Z)-2-iodobut-2-enyl]-2,3a,4,6a-tetrahydro-1H-pyrrolo[2,3-d]carbazole-7-carboxylate
SMILESC/C=C(\I)CN1CC[C@]23c4ccccc4N(C(=O)OC)[C@H]2C=CC[C@H]13
InChIInChI=1S/C20H23IN2O2/c1-3-14(21)13-22-12-11-20-15-7-4-5-8-16(15)23(19(24)25-2)18(20)10-6-9-17(20)22/h3-8,10,17-18H,9,11-13H2,1-2H3/b14-3-/t17-,18-,20+/m0/s1
InChIKeyHOWZMJCYNJOVSC-HRFRHRKGSA-N
XLogP4.25
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.32
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (3aS,6aS,11bR)-3-[(Z)-2-iodobut-2-enyl]-2,3a,4,6a-tetrahydro-1H-pyrrolo[2,3-d]carbazole-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,6aS,11bR)-3-[(Z)-2-iodobut-2-enyl]-2,3a,4,6a-tetrahydro-1H-pyrrolo[2,3-d]carbazole-7-carboxylate?
The IUPAC name of methyl (3aS,6aS,11bR)-3-[(Z)-2-iodobut-2-enyl]-2,3a,4,6a-tetrahydro-1H-pyrrolo[2,3-d]carbazole-7-carboxylate (CID 11080856) is methyl (3aS,6aS,11bR)-3-[(Z)-2-iodobut-2-enyl]-2,3a,4,6a-tetrahydro-1H-pyrrolo[2,3-d]carbazole-7-carboxylate.
What is the SMILES notation for methyl (3aS,6aS,11bR)-3-[(Z)-2-iodobut-2-enyl]-2,3a,4,6a-tetrahydro-1H-pyrrolo[2,3-d]carbazole-7-carboxylate?
The canonical SMILES for methyl (3aS,6aS,11bR)-3-[(Z)-2-iodobut-2-enyl]-2,3a,4,6a-tetrahydro-1H-pyrrolo[2,3-d]carbazole-7-carboxylate is C/C=C(\I)CN1CC[C@]23c4ccccc4N(C(=O)OC)[C@H]2C=CC[C@H]13.
What is the InChIKey of methyl (3aS,6aS,11bR)-3-[(Z)-2-iodobut-2-enyl]-2,3a,4,6a-tetrahydro-1H-pyrrolo[2,3-d]carbazole-7-carboxylate?
The InChIKey is HOWZMJCYNJOVSC-HRFRHRKGSA-N. The full InChI is InChI=1S/C20H23IN2O2/c1-3-14(21)13-22-12-11-20-15-7-4-5-8-16(15)23(19(24)25-2)18(20)10-6-9-17(20)22/h3-8,10,17-18H,9,11-13H2,1-2H3/b14-3-/t17-,18-,20+/m0/s1.
What are the key properties of methyl (3aS,6aS,11bR)-3-[(Z)-2-iodobut-2-enyl]-2,3a,4,6a-tetrahydro-1H-pyrrolo[2,3-d]carbazole-7-carboxylate?
methyl (3aS,6aS,11bR)-3-[(Z)-2-iodobut-2-enyl]-2,3a,4,6a-tetrahydro-1H-pyrrolo[2,3-d]carbazole-7-carboxylate has a molecular weight of 450.32 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,6aS,11bR)-3-[(Z)-2-iodobut-2-enyl]-2,3a,4,6a-tetrahydro-1H-pyrrolo[2,3-d]carbazole-7-carboxylate is sourced from PubChem (CID 11080856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).