(8bS)-4-benzyl-7-methoxy-3,3,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium iodide

C21H27IN2O — CID 10527533

IUPAC(8bS)-4-benzyl-7-methoxy-3,3,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium iodide
SMILESCOc1ccc2c(c1)[C@]1(C)CC[N+](C)(C)C1N2Cc1ccccc1.[I-]
InChIInChI=1S/C21H27N2O.HI/c1-21-12-13-23(2,3)20(21)22(15-16-8-6-5-7-9-16)19-11-10-17(24-4)14-18(19)21;/h5-11,14,20H,12-13,15H2,1-4H3;1H/q+1;/p-1/t20?,21-;/m0./s1
InChIKeyADMBVTPEMABYFP-NPTNJNKCSA-M
MW450.36 g/mol
LogP0.78
Rot. Bonds3

About (8bS)-4-benzyl-7-methoxy-3,3,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium iodide

(8bS)-4-benzyl-7-methoxy-3,3,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium iodide (PubChem CID 10527533) has the molecular formula C21H27IN2O and a molecular weight of 450.36 g/mol. Its IUPAC name is (8bS)-4-benzyl-7-methoxy-3,3,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium iodide.

Molecular Properties

Compound Name(8bS)-4-benzyl-7-methoxy-3,3,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium iodide
PubChem CID10527533
Molecular FormulaC21H27IN2O
Molecular Weight450.36 g/mol
Exact Mass450.12
IUPAC Name(8bS)-4-benzyl-7-methoxy-3,3,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium iodide
SMILESCOc1ccc2c(c1)[C@]1(C)CC[N+](C)(C)C1N2Cc1ccccc1.[I-]
InChIInChI=1S/C21H27N2O.HI/c1-21-12-13-23(2,3)20(21)22(15-16-8-6-5-7-9-16)19-11-10-17(24-4)14-18(19)21;/h5-11,14,20H,12-13,15H2,1-4H3;1H/q+1;/p-1/t20?,21-;/m0./s1
InChIKeyADMBVTPEMABYFP-NPTNJNKCSA-M
XLogP0.78
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.36
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8bS)-4-benzyl-7-methoxy-3,3,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium iodide?
The IUPAC name of (8bS)-4-benzyl-7-methoxy-3,3,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium iodide (CID 10527533) is (8bS)-4-benzyl-7-methoxy-3,3,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium iodide.
What is the SMILES notation for (8bS)-4-benzyl-7-methoxy-3,3,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium iodide?
The canonical SMILES for (8bS)-4-benzyl-7-methoxy-3,3,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium iodide is COc1ccc2c(c1)[C@]1(C)CC[N+](C)(C)C1N2Cc1ccccc1.[I-].
What is the InChIKey of (8bS)-4-benzyl-7-methoxy-3,3,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium iodide?
The InChIKey is ADMBVTPEMABYFP-NPTNJNKCSA-M. The full InChI is InChI=1S/C21H27N2O.HI/c1-21-12-13-23(2,3)20(21)22(15-16-8-6-5-7-9-16)19-11-10-17(24-4)14-18(19)21;/h5-11,14,20H,12-13,15H2,1-4H3;1H/q+1;/p-1/t20?,21-;/m0./s1.
What are the key properties of (8bS)-4-benzyl-7-methoxy-3,3,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium iodide?
(8bS)-4-benzyl-7-methoxy-3,3,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium iodide has a molecular weight of 450.36 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8bS)-4-benzyl-7-methoxy-3,3,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium iodide is sourced from PubChem (CID 10527533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).