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

C21H27N2O+ — CID 10527534

IUPAC(8bS)-4-benzyl-7-methoxy-3,3,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium
SMILESCOc1ccc2c(c1)[C@]1(C)CC[N+](C)(C)C1N2Cc1ccccc1
InChIInChI=1S/C21H27N2O/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/q+1/t20?,21-/m0/s1
InChIKeySGHCLUOLNJHYIT-LBAQZLPGSA-N
MW323.46 g/mol
LogP3.78
Rot. Bonds3

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

(8bS)-4-benzyl-7-methoxy-3,3,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium (PubChem CID 10527534) has the molecular formula C21H27N2O+ and a molecular weight of 323.46 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.

Molecular Properties

Compound Name(8bS)-4-benzyl-7-methoxy-3,3,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium
PubChem CID10527534
Molecular FormulaC21H27N2O+
Molecular Weight323.46 g/mol
Exact Mass323.21
IUPAC Name(8bS)-4-benzyl-7-methoxy-3,3,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium
SMILESCOc1ccc2c(c1)[C@]1(C)CC[N+](C)(C)C1N2Cc1ccccc1
InChIInChI=1S/C21H27N2O/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/q+1/t20?,21-/m0/s1
InChIKeySGHCLUOLNJHYIT-LBAQZLPGSA-N
XLogP3.78
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 53.78
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': '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?
The IUPAC name of (8bS)-4-benzyl-7-methoxy-3,3,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium (CID 10527534) is (8bS)-4-benzyl-7-methoxy-3,3,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium.
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?
The canonical SMILES for (8bS)-4-benzyl-7-methoxy-3,3,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium is COc1ccc2c(c1)[C@]1(C)CC[N+](C)(C)C1N2Cc1ccccc1.
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?
The InChIKey is SGHCLUOLNJHYIT-LBAQZLPGSA-N. The full InChI is InChI=1S/C21H27N2O/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/q+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?
(8bS)-4-benzyl-7-methoxy-3,3,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium has a molecular weight of 323.46 g/mol, XLogP of 3.78, 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 is sourced from PubChem (CID 10527534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).