(8bS)-5-bromo-7-methoxy-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole

C14H19BrN2O — CID 67417814

IUPAC(8bS)-5-bromo-7-methoxy-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
SMILESCOc1cc(Br)c2c(c1)[C@]1(C)CCN(C)C1N2C
InChIInChI=1S/C14H19BrN2O/c1-14-5-6-16(2)13(14)17(3)12-10(14)7-9(18-4)8-11(12)15/h7-8,13H,5-6H2,1-4H3/t13?,14-/m0/s1
InChIKeyPAKVUGZUEFDQCZ-KZUDCZAMSA-N
MW311.22 g/mol
LogP2.83
Rot. Bonds1

About (8bS)-5-bromo-7-methoxy-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole

(8bS)-5-bromo-7-methoxy-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole (PubChem CID 67417814) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is (8bS)-5-bromo-7-methoxy-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole.

Molecular Properties

Compound Name(8bS)-5-bromo-7-methoxy-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
PubChem CID67417814
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name(8bS)-5-bromo-7-methoxy-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
SMILESCOc1cc(Br)c2c(c1)[C@]1(C)CCN(C)C1N2C
InChIInChI=1S/C14H19BrN2O/c1-14-5-6-16(2)13(14)17(3)12-10(14)7-9(18-4)8-11(12)15/h7-8,13H,5-6H2,1-4H3/t13?,14-/m0/s1
InChIKeyPAKVUGZUEFDQCZ-KZUDCZAMSA-N
XLogP2.83
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8bS)-5-bromo-7-methoxy-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole?
The IUPAC name of (8bS)-5-bromo-7-methoxy-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole (CID 67417814) is (8bS)-5-bromo-7-methoxy-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole.
What is the SMILES notation for (8bS)-5-bromo-7-methoxy-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole?
The canonical SMILES for (8bS)-5-bromo-7-methoxy-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole is COc1cc(Br)c2c(c1)[C@]1(C)CCN(C)C1N2C.
What is the InChIKey of (8bS)-5-bromo-7-methoxy-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole?
The InChIKey is PAKVUGZUEFDQCZ-KZUDCZAMSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-14-5-6-16(2)13(14)17(3)12-10(14)7-9(18-4)8-11(12)15/h7-8,13H,5-6H2,1-4H3/t13?,14-/m0/s1.
What are the key properties of (8bS)-5-bromo-7-methoxy-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole?
(8bS)-5-bromo-7-methoxy-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole has a molecular weight of 311.22 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8bS)-5-bromo-7-methoxy-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole is sourced from PubChem (CID 67417814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).