(8bS)-6-bromo-3-methyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole

C21H29BrN2 — CID 135031651

IUPAC(8bS)-6-bromo-3-methyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
SMILESCC(C)=CCN1c2cc(Br)ccc2[C@]2(CC=C(C)C)CCN(C)C12
InChIInChI=1S/C21H29BrN2/c1-15(2)8-10-21-11-13-23(5)20(21)24(12-9-16(3)4)19-14-17(22)6-7-18(19)21/h6-9,14,20H,10-13H2,1-5H3/t20?,21-/m0/s1
InChIKeyAXCACHVTDPCEAS-LBAQZLPGSA-N
MW389.38 g/mol
LogP5.49
Rot. Bonds4

About (8bS)-6-bromo-3-methyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole

(8bS)-6-bromo-3-methyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole (PubChem CID 135031651) has the molecular formula C21H29BrN2 and a molecular weight of 389.38 g/mol. Its IUPAC name is (8bS)-6-bromo-3-methyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole.

Molecular Properties

Compound Name(8bS)-6-bromo-3-methyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
PubChem CID135031651
Molecular FormulaC21H29BrN2
Molecular Weight389.38 g/mol
Exact Mass388.15
IUPAC Name(8bS)-6-bromo-3-methyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
SMILESCC(C)=CCN1c2cc(Br)ccc2[C@]2(CC=C(C)C)CCN(C)C12
InChIInChI=1S/C21H29BrN2/c1-15(2)8-10-21-11-13-23(5)20(21)24(12-9-16(3)4)19-14-17(22)6-7-18(19)21/h6-9,14,20H,10-13H2,1-5H3/t20?,21-/m0/s1
InChIKeyAXCACHVTDPCEAS-LBAQZLPGSA-N
XLogP5.49
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.38
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8bS)-6-bromo-3-methyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole?
The IUPAC name of (8bS)-6-bromo-3-methyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole (CID 135031651) is (8bS)-6-bromo-3-methyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole.
What is the SMILES notation for (8bS)-6-bromo-3-methyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole?
The canonical SMILES for (8bS)-6-bromo-3-methyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole is CC(C)=CCN1c2cc(Br)ccc2[C@]2(CC=C(C)C)CCN(C)C12.
What is the InChIKey of (8bS)-6-bromo-3-methyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole?
The InChIKey is AXCACHVTDPCEAS-LBAQZLPGSA-N. The full InChI is InChI=1S/C21H29BrN2/c1-15(2)8-10-21-11-13-23(5)20(21)24(12-9-16(3)4)19-14-17(22)6-7-18(19)21/h6-9,14,20H,10-13H2,1-5H3/t20?,21-/m0/s1.
What are the key properties of (8bS)-6-bromo-3-methyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole?
(8bS)-6-bromo-3-methyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole has a molecular weight of 389.38 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8bS)-6-bromo-3-methyl-4,8b-bis(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole is sourced from PubChem (CID 135031651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).