3-benzyl-7-ethoxy-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole

C21H26N2O — CID 77387551

IUPAC3-benzyl-7-ethoxy-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
SMILESCCOc1ccc2c(c1)C1(C)CCN(Cc3ccccc3)C1N2C
InChIInChI=1S/C21H26N2O/c1-4-24-17-10-11-19-18(14-17)21(2)12-13-23(20(21)22(19)3)15-16-8-6-5-7-9-16/h5-11,14,20H,4,12-13,15H2,1-3H3
InChIKeyUDPRCYIANDEDEM-UHFFFAOYSA-N
MW322.45 g/mol
LogP4.02
Rot. Bonds4

About 3-benzyl-7-ethoxy-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole

3-benzyl-7-ethoxy-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole (PubChem CID 77387551) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is 3-benzyl-7-ethoxy-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole.

Molecular Properties

Compound Name3-benzyl-7-ethoxy-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
PubChem CID77387551
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name3-benzyl-7-ethoxy-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
SMILESCCOc1ccc2c(c1)C1(C)CCN(Cc3ccccc3)C1N2C
InChIInChI=1S/C21H26N2O/c1-4-24-17-10-11-19-18(14-17)21(2)12-13-23(20(21)22(19)3)15-16-8-6-5-7-9-16/h5-11,14,20H,4,12-13,15H2,1-3H3
InChIKeyUDPRCYIANDEDEM-UHFFFAOYSA-N
XLogP4.02
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.02
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 3-benzyl-7-ethoxy-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole?
The IUPAC name of 3-benzyl-7-ethoxy-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole (CID 77387551) is 3-benzyl-7-ethoxy-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole.
What is the SMILES notation for 3-benzyl-7-ethoxy-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole?
The canonical SMILES for 3-benzyl-7-ethoxy-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole is CCOc1ccc2c(c1)C1(C)CCN(Cc3ccccc3)C1N2C.
What is the InChIKey of 3-benzyl-7-ethoxy-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole?
The InChIKey is UDPRCYIANDEDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O/c1-4-24-17-10-11-19-18(14-17)21(2)12-13-23(20(21)22(19)3)15-16-8-6-5-7-9-16/h5-11,14,20H,4,12-13,15H2,1-3H3.
What are the key properties of 3-benzyl-7-ethoxy-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole?
3-benzyl-7-ethoxy-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole has a molecular weight of 322.45 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-ethoxy-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole is sourced from PubChem (CID 77387551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).